LMucko/crystallography-open-database huggingface dataset:
An order‒disorder phase transition in the van der Waals based solvate of C60 and CClBrH2
Ye, Jin; Barrio, Maria; Céolin, René; Qureshi, Navid; Negrier, Philippe; Rietveld, Ivo B.; Tamarit, Josep Lluís; CrystEngComm 20 (2018) 2729–; doi:10.1039/C8CE00271A

data_1549189
_publ_section_title
;
 An order--disorder phase transition in the van der Waals based solvate of
 C60 and CClBrH2
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2729
_journal_paper_doi               10.1039/C8CE00271A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C60, 2(C H2 Br Cl)'
_chemical_formula_sum            'C62 H4 Br2 Cl2'
_chemical_formula_weight         979.35
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2018-01-22
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.966(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.9153(17)
_cell_length_b                   17.412(4)
_cell_length_c                   10.0478(17)
_cell_measurement_temperature    303
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      4.5
_cell_volume                     1697.0(6)
_diffrn_ambient_temperature      303
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       'Powder Sample'
_cod_data_source_file            c8ce00271a2.cif
_cod_data_source_block           Rietveld_Fullerene:2CH2ClBr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549188--1549189.cif.
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1549189
? #<< paper title text
Laura Abad Galán; Massimiliano Massi; Alexandre N. Sobolev; Mark I. Ogden; To be published in Dalton  () –; doi:

data_3000194
_publ_section_title
;
 ? #<< paper title text
;
_journal_name_full               'To be published in Dalton'
_chemical_formula_sum            'C78 H53 Er N2 O9'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.073(2)
_cell_angle_beta                 102.241(2)
_cell_angle_gamma                96.098(2)
_cell_length_a                   10.6127(3)
_cell_length_b                   13.4533(4)
_cell_length_c                   21.3672(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2955.38(16)
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1332
_cod_database_code               3000194
_cod_hold_until_date             2018-09-09
Probing the effect of β-triketones in visible and NIR emitting lanthanoid complexes
Laura Abad Galán; Brodie L. Reid; Stefano Stagni; Alexandre N. Sobolev; Brian W. Skelton; Evan G. Moore; Garry S. Hanan; Eli Zysman-Colman; Mark I. Ogden; Massimiliano Massi; To be published  () –; doi:

data_3000195
_publ_section_title
;
 Probing the effect of \b-triketones in visible and NIR emitting
 lanthanoid complexes
;
_journal_name_full               'To be published'
_chemical_formula_sum            'C69 H56 Ho O11.5'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.360(2)
_cell_angle_beta                 100.374(2)
_cell_angle_gamma                102.132(3)
_cell_length_a                   12.7743(4)
_cell_length_b                   13.8632(4)
_cell_length_c                   17.0964(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2836.07(15)
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1305
_cod_database_code               3000195
_cod_hold_until_date             2018-09-09
Kwong, Fuk Yee''Wong, Shun Man''So, Chau Ming; To be published  () –; doi:

data_3000197
_journal_name_full               'To be published'
_chemical_formula_sum            'C25 H42 Cl4 N3 O P Pd'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.390(2)
_cell_angle_gamma                90.00
_cell_length_a                   11.4333(3)
_cell_length_b                   13.5925(4)
_cell_length_c                   20.6057(6)
_cell_measurement_temperature    296(2)
_cell_volume                     3201.33(16)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0905
_cod_database_code               3000197
_cod_hold_until_date             2018-09-19
Reversible hydrogenation of the Zintl phases BaGe and BaSn studied by in situ diffraction
Auer, Henry; Weber, Sebastian; Hansen, Thomas Christian; Többens, Daniel Maria; Kohlmann, Holger; Zeitschrift für Kristallographie - Crystalline Materials 233 (2018) 399–; doi:10.1515/zkri-2017-2142

data_8104533
_publ_section_title
;
 Reversible hydrogenation of the Zintl phases BaGe and BaSn studied by in
 situ diffraction
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - Crystalline Materials'
_journal_page_first              399
_journal_paper_doi               10.1515/zkri-2017-2142
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'Ba D0.1 Ge'
_chemical_formula_weight         210.14
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0566(4)
_cell_length_b                   12.1796(15)
_cell_length_c                   4.2985(4)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    502(2)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3.5
_cell_volume                     264.73(5)
_computing_structure_refinement  'TOPAS 5'
_diffrn_ambient_temperature      502(2)
_diffrn_measurement_device_type  'ILL D20 neutron powder diffractometer'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.868189
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'constant wavelength neutron diffractometer'
_pd_char_colour                  grey
_pd_instr_location
' 'D20 diffractometer, ILL, Grenoble, France''
_pd_proc_info_excluded_regions
'2theta 80 to 87 due to cell reflection, 123.7-124.5 due to detector failure'
_pd_proc_ls_prof_R_factor        0.057
_pd_proc_ls_prof_wR_expected     0.041
_pd_proc_ls_prof_wR_factor       0.083
_refine_ls_goodness_of_fit_all   2.04
_refine_ls_R_I_factor            0.049
_refine_ls_shift/su_max          0.001
_cod_data_source_file            a-BaGeD0.09_A_W04_Topas.cif
_cod_data_source_block           alpha-BaGeDx
_cod_depositor_comments          'added journal issue, volumne and pages'
_cod_original_formula_sum        Ba1D0.10Ge1
_cod_database_code               8104533
Reversible hydrogenation of the Zintl phases BaGe and BaSn studied by in situ diffraction
Auer, Henry; Weber, Sebastian; Hansen, Thomas Christian; Többens, Daniel Maria; Kohlmann, Holger; Zeitschrift für Kristallographie - Crystalline Materials 233 (2018) 399–; doi:10.1515/zkri-2017-2142

data_3000198
_publ_section_title
;
 Reversible hydrogenation of the Zintl phases BaGe and BaSn studied by in
 situ diffraction
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - Crystalline Materials'
_journal_page_first              399
_journal_paper_doi               10.1515/zkri-2017-2142
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'Ba D0.13 Ge'
_chemical_formula_weight         210.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0309(3)
_cell_length_b                   12.2147(16)
_cell_length_c                   4.2738(4)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    325(6)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3.5
_cell_volume                     262.63(5)
_computing_structure_refinement  'TOPAS 5'
_diffrn_ambient_temperature      325(6)
_diffrn_measurement_device_type  'ILL D20 neutron powder diffractometer'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.868189
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'constant wavelength neutron diffractometer'
_pd_char_colour                  grey
_pd_instr_location
' 'D20 diffractometer, ILL, Grenoble, France''
_pd_proc_info_excluded_regions
'2theta 80 to 87 due to cell reflection, 123.7-124.5 due to detector failure'
_pd_proc_ls_prof_R_factor        0.158
_pd_proc_ls_prof_wR_expected     0.064
_pd_proc_ls_prof_wR_factor       0.170
_refine_ls_goodness_of_fit_all   2.68
_refine_ls_R_I_factor            0.033
_refine_ls_shift/su_max          0.001
_cod_data_source_file            a-BaGeD0.13_W37_Topas.cif
_cod_data_source_block           alpha-BaGeDx
_cod_depositor_comments
;Releasing structure 3000198 into public domain as published material.

 added issue, volume, year and pages
;
_cod_original_cell_volume        262.62(5)
_cod_original_formula_sum        Ba1D0.13Ge1
_cod_database_code               3000198
Synthetic and structural studies in the [4.4.4.5]fenestrane series
Rao, V. Bhaskar; George, Clifford F.; Wolff, Steven; Agosta, William C.; Journal of the American Chemical Society 107 (1985) 5732–5739; doi:10.1021/ja00306a022

data_4127219
_publ_section_title
;
 Synthetic and structural studies in the [4.4.4.5]fenestrane series
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5732
_journal_page_last               5739
_journal_paper_doi               10.1021/ja00306a022
_journal_volume                  107
_journal_year                    1985
_chemical_formula_sum            'C18 H20 Br N O'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.89(2)
_cell_angle_beta                 81.02(2)
_cell_angle_gamma                89.64(2)
_cell_formula_units_Z            4
_cell_length_a                   7.619(2)
_cell_length_b                   10.047(2)
_cell_length_c                   21.691(5)
_cell_volume                     1596.6(7)
_cod_data_source_file            37.cif
_cod_data_source_block           37
_cod_depositor_comments
'Eight hydrogens were accidentally written as hydogens.'
_cod_original_formula_sum        'Br C6 H4 N H C O C11 H15'
_cod_database_code               4127219
Crystal structure and electrical conductivity of BaR2ZnO5 (R=Sm, Gd, Dy, Ho, and Er) - a new structure family of oxide-ion conductors
Nakamura, K.; Fujii, K.; Niwa, E.; Yashima, M.; Journal of the Ceramic Society of Japan 126 (2018) 292–299; doi:

data_1549360
_publ_section_title
;
 Crystal structure and electrical conductivity of BaR2ZnO5 (R=Sm, Gd, Dy,
 Ho, and Er) - a new structure family of oxide-ion conductors
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              292
_journal_page_last               299
_journal_volume                  126
_journal_year                    2018
_chemical_formula_sum            'Ba Er2 O5 Zn'
_chemical_name_common            BaEr2ZnO5
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.30316(18)
_cell_length_b                   5.69665(8)
_cell_length_c                   7.04766(11)
_cell_volume                     493.948(13)
_cod_data_source_file            BaEr2ZnO5.cif
_cod_data_source_block           BaEr2ZnO5
_cod_original_formula_sum        'Ba Er2 Zn O5'
_cod_database_code               1549360
Crystal structure and electrical conductivity of BaR2ZnO5 (R=Sm, Gd, Dy, Ho, and Er) - a new structure family of oxide-ion conductors
Nakamura, K.; Fujii, K.; Niwa, E.; Yashima, M.; Journal of the Ceramic Society of Japan 126 (2018) 292–299; doi:

data_1549361
_publ_section_title
;
 Crystal structure and electrical conductivity of BaR2ZnO5 (R=Sm, Gd, Dy,
 Ho, and Er) - a new structure family of oxide-ion conductors
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              292
_journal_page_last               299
_journal_volume                  126
_journal_year                    2018
_chemical_formula_sum            'Ba Dy2 O5 Zn'
_chemical_name_common            BaDy2ZnO5
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.37206(9)
_cell_length_b                   5.72443(4)
_cell_length_c                   7.08598(5)
_cell_volume                     501.850(6)
_cod_data_source_file            BaDy2ZnO5.cif
_cod_data_source_block           BaDy2ZnO5
_cod_original_formula_sum        'Ba Dy2 Zn O5'
_cod_database_code               1549361
Crystal structure and electrical conductivity of BaR2ZnO5 (R=Sm, Gd, Dy, Ho, and Er) - a new structure family of oxide-ion conductors
Nakamura, K.; Fujii, K.; Niwa, E.; Yashima, M.; Journal of the Ceramic Society of Japan 126 (2018) 292–299; doi:

data_1549362
_publ_section_title
;
 Crystal structure and electrical conductivity of BaR2ZnO5 (R=Sm, Gd, Dy,
 Ho, and Er) - a new structure family of oxide-ion conductors
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              292
_journal_page_last               299
_journal_volume                  126
_journal_year                    2018
_chemical_formula_sum            'Ba Gd2 O5 Zn'
_chemical_name_common            BaGd2ZnO5
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.49739(8)
_cell_length_b                   5.77627(3)
_cell_length_c                   7.15961(4)
_cell_volume                     516.840(5)
_cod_data_source_file            BaGd2ZnO5.cif
_cod_data_source_block           BaGd2ZnO5
_cod_original_formula_sum        'Ba Gd2 Zn O5'
_cod_database_code               1549362
Crystal structure and electrical conductivity of BaR2ZnO5 (R=Sm, Gd, Dy, Ho, and Er) - a new structure family of oxide-ion conductors
Nakamura, K.; Fujii, K.; Niwa, E.; Yashima, M.; Journal of the Ceramic Society of Japan 126 (2018) 292–299; doi:

data_1549363
_publ_section_title
;
 Crystal structure and electrical conductivity of BaR2ZnO5 (R=Sm, Gd, Dy,
 Ho, and Er) - a new structure family of oxide-ion conductors
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              292
_journal_page_last               299
_journal_volume                  126
_journal_year                    2018
_chemical_formula_sum            'Ba Ho2 O5 Zn'
_chemical_name_common            BaHo2ZnO5
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.34773(15)
_cell_length_b                   5.71449(6)
_cell_length_c                   7.07449(5)
_cell_volume                     499.183(9)
_cod_data_source_file            BaHo2ZnO5.cif
_cod_data_source_block           BaHo2ZnO5
_cod_original_formula_sum        'Ba Ho2 Zn O5'
_cod_database_code               1549363
Crystal structure and electrical conductivity of BaR2ZnO5 (R=Sm, Gd, Dy, Ho, and Er) - a new structure family of oxide-ion conductors
Nakamura, K.; Fujii, K.; Niwa, E.; Yashima, M.; Journal of the Ceramic Society of Japan 126 (2018) 292–299; doi:

data_1549364
_publ_section_title
;
 Crystal structure and electrical conductivity of BaR2ZnO5 (R=Sm, Gd, Dy,
 Ho, and Er) - a new structure family of oxide-ion conductors
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              292
_journal_page_last               299
_journal_volume                  126
_journal_year                    2018
_chemical_formula_sum            'Ba O5 Sm2 Zn'
_chemical_name_common            BaSm2ZnO5
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.59242(8)
_cell_length_b                   5.81502(4)
_cell_length_c                   7.20736(5)
_cell_volume                     527.760(6)
_cod_data_source_file            BaSm2ZnO5.cif
_cod_data_source_block           BaSm2ZnO5
_cod_original_formula_sum        'Ba Sm2 Zn O5'
_cod_database_code               1549364
Experimental visualization of oxide-ion diffusion paths in pyrochlore-type Yb2Ti2O7 : sample at 1173 K
Uno, W.; Fujii, K.; Niwa, E.; Torii, S.; Miao, P.; Kamiyama, T.; Yashima, M.; Journal of the Ceramic Society of Japan 126 (2018) 341–345; doi:

data_1549365
_publ_section_title
;
 Experimental visualization of oxide-ion diffusion paths in
 pyrochlore-type Yb2Ti2O7 : sample at 1173 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              341
_journal_page_last               345
_journal_volume                  126
_journal_year                    2018
_chemical_formula_sum            'O7 Ti2 Yb2'
_chemical_name_common            Yb2Ti2O7
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.133798(2)
_cell_length_b                   10.133798(2)
_cell_length_c                   10.133798(2)
_cell_volume                     1040.6789(4)
_diffrn_ambient_temperature      1173
_cod_data_source_file            Yb2Ti2O7-HT.cif
_cod_data_source_block           Yb2Ti2O7_HT
_cod_original_formula_sum        'Yb2 Ti2 O7'
_cod_database_code               1549365
Experimental visualization of oxide-ion diffusion paths in pyrochlore-type Yb2Ti2O7
Uno, W.; Fujii, K.; Niwa, E.; Torii, S.; Miao, P.; Kamiyama, T.; Yashima, M.; Journal of the Ceramic Society of Japan 126 (2018) 341–345; doi:

data_1549366
_publ_section_title
;
 Experimental visualization of oxide-ion diffusion paths in
 pyrochlore-type Yb2Ti2O7
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              341
_journal_page_last               345
_journal_volume                  126
_journal_year                    2018
_chemical_formula_sum            'O7 Ti2 Yb2'
_chemical_name_common            Yb2Ti2O7
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.034410(4)
_cell_length_b                   10.034410(4)
_cell_length_c                   10.034410(4)
_cell_volume                     1010.3586(7)
_diffrn_ambient_temperature      293
_cod_data_source_file            Yb2Ti2O7-RT.cif
_cod_data_source_block           Yb2Ti2O7
_cod_original_formula_sum        'Yb2 Ti2 O7'
_cod_database_code               1549366
Trapping <i>para</i>-Quinone Methide Intermediates with Ferrocene: Synthesis and Preliminary Biological Evaluation of New Phenol-Ferrocene Conjugates
Silvia González-Pelayo; Enol López H.; Javier Borge; Noemí de-los-Santos-Álvarez; Luis A. López; To be published in Molecules  () –; doi:

data_3000199
_publ_section_title
;
 Trapping <i>para</i>-Quinone Methide Intermediates with Ferrocene:
 Synthesis and Preliminary Biological Evaluation of New Phenol-Ferrocene
 Conjugates
;
_journal_name_full               'To be published in Molecules'
_chemical_formula_sum            'C23 H20 Fe O'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.990(6)
_cell_angle_gamma                90
_cell_length_a                   15.6620(12)
_cell_length_b                   6.0219(3)
_cell_length_c                   18.7859(11)
_cell_measurement_temperature    299(2)
_cell_volume                     1758.62(19)
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2554
_cod_database_code               3000199
_cod_hold_until_date             2018-10-07