LMucko/crystallography-open-database huggingface dataset:
Bis(phenyl)dirhodium(III) Caprolactamate: A Dinuclear Paddlewheel Complex with No Metal-Metal Bond
Jason M. Nichols; Joffrey Wolf; Peter Zavalij; Bindhu Varughese; Michael P. Doyle; Journal of the American Chemical Society 129 (2007) 3504–3505; doi:10.1021/ja070122s

data_4109241
_publ_section_title
;
 Bis(phenyl)dirhodium(III) Caprolactamate: A Dinuclear Paddlewheel Complex
 with No Metal-Metal Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3504
_journal_page_last               3505
_journal_paper_doi               10.1021/ja070122s
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C28 H46 N6 O4 Rh2, 2(C2 H3 N)'
_chemical_formula_structural     '[(C6H10NO)4Rh2(CH3CN)2],2(CH3CN)'
_chemical_formula_sum            'C32 H52 N8 O4 Rh2'
_chemical_formula_weight         818.64
_chemical_name_common            'dirhodium caprolactamate acetonitrile'
_chemical_name_systematic
; 
Di-rhodium tetra-caprolactamate tetra-acetonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.408(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3710(8)
_cell_length_b                   15.8919(13)
_cell_length_c                   23.994(2)
_cell_volume                     3543.4(5)
_cod_data_source_file            ja070122ssi20070115_065404_2.cif
_cod_data_source_block           1287b
_cod_depositor_comments
;
 Replacing the _cod_related_optimal_structure data name with the shorter
 version (_cod_related_optimal_struct) that is formally defined in the
 'cif_cod' dictionary.

 Antanas Vaitkus,
 2018-11-16

 Removed the _cod_suboptimal_structure data item in preparation for
 its deprecation. The fact that the structure is a suboptimal one
 should be derived from the presence of the _cod_related_optimal_struct
 data item.

 Antanas Vaitkus,
 2019-05-21
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_related_optimal_struct      4109238
_cod_database_code               4109241
Oxidation of M4Si4 (M = Na, K) to Clathrates by HCl or H2O
Bodo Böhme; Arnold Guloy; Zhongjia Tang; Walter Schnelle; Ulrich Burkhardt; Michael Baitinger; Yuri Grin; Journal of the American Chemical Society 129 (2007) 5348–5349; doi:10.1021/ja0705691

data_4109354
_publ_section_title
;
 Oxidation of M4Si4 (M = Na, K) to Clathrates by HCl or H2O
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5348
_journal_page_last               5349
_journal_paper_doi               10.1021/ja0705691
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'K6.95 Si46'
_chemical_formula_weight         1564.04
_chemical_name_common            'K8-x Si46                               '
_chemical_name_systematic
' ?                                                                             '
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.278(1)
_cell_length_b                   10.278(1)
_cell_length_c                   10.278(1)
_cell_volume                     1085.74(18)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_theta_max         60.1
_exptl_absorpt_coefficient_mu    17.92
_exptl_crystal_density_diffrn    2.3916(1)
_exptl_crystal_F_000             776.1
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   K8-xSi46
_pd_proc_2theta_range_max        138
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.2047
_pd_proc_ls_prof_wR_factor       0.0000
_pd_spec_mounting                'packed powder pellet'
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     15
_refine_ls_number_reflns         0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      calc
_reflns_number_total             165
_cod_data_source_file            ja0705691si20070201_043039.cif
_cod_data_source_block           clathrateK
_cod_original_cell_volume        1085.7(3)
_cod_database_code               4109354
_refine_ls_r_factor_i            0.0818
Oxidation of M4Si4 (M = Na, K) to Clathrates by HCl or H2O
Bodo Böhme; Arnold Guloy; Zhongjia Tang; Walter Schnelle; Ulrich Burkhardt; Michael Baitinger; Yuri Grin; Journal of the American Chemical Society 129 (2007) 5348–5349; doi:10.1021/ja0705691

data_4109355
_publ_section_title
;
 Oxidation of M4Si4 (M = Na, K) to Clathrates by HCl or H2O
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5348
_journal_page_last               5349
_journal_paper_doi               10.1021/ja0705691
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'Na6.19 Si46'
_chemical_formula_weight         1434.47
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.199(1)
_cell_length_b                   10.199(1)
_cell_length_c                   10.199(1)
_cell_volume                     1060.90(18)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_theta_max         60.2
_exptl_absorpt_coefficient_mu    12.94
_exptl_crystal_density_diffrn    2.2478(1)
_exptl_crystal_F_000             712.1
_pd_proc_ls_pref_orient_corr
; Preffered orientation was refined using WinCSD
formula (Pecharskii, Akselrud & Zavalii, 1987):

I~corr~=I~obs~/[1+(\t^2^-1)^.^sin^2^\f]^1/2^

'Axis'  1  1  1, \t=0.35(3)

;
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.2354
_pd_spec_mounting                'packed powder pellet'
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     15
_refine_ls_number_reflns         0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      calc
_reflns_number_total             162
_cod_data_source_file            ja0705691si20070201_043057.cif
_cod_data_source_block           clathrateNa
_cod_original_cell_volume        1060.9(3)
_cod_database_code               4109355
Deciphering the Structural Transformations during Nickel Oxyhydroxide Electrode Operation
Montse Casas-Cabanas; Jesús Canales-Vázquez; Juan Rodríguez-Carvajal; M. Rosa Palacín; Journal of the American Chemical Society 129 (2007) 5840–5842; doi:10.1021/ja068433a

data_4109372
_publ_section_title
;
 Deciphering the Structural Transformations during Nickel Oxyhydroxide
 Electrode Operation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5840
_journal_page_last               5842
_journal_paper_doi               10.1021/ja068433a
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'Co0.012 H2 Ni0.988 O2'
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 88.82(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.8834(12)
_cell_length_b                   2.9197(19)
_cell_length_c                   9.243(4)
_cell_volume                     131.76(11)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22440
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        122.90000
_pd_meas_2theta_range_min        5.95000
_pd_meas_number_of_points        2340
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        123.1001
_pd_proc_2theta_range_min        6.1501
_pd_proc_ls_prof_R_factor        1.2190
_pd_proc_ls_prof_wR_expected     1.0556
_pd_proc_ls_prof_wR_factor       1.4802
_pd_proc_wavelength              1.224400
_refine_ls_number_parameters     36
_refine_ls_number_reflns         278
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.6830
_cod_data_source_file            ja068433asi20061205_094315.cif
_cod_data_source_block           NiOOH
_cod_original_cell_volume        131.76(10)
_cod_original_formula_sum        'Ni0.988 Co0.012 O2 H2'
_cod_database_code               4109372
_pd_proc_ls_prof_cr_factor       11.6944
_pd_proc_ls_prof_cwr_factor      11.9579
_pd_proc_ls_prof_cwr_expected    8.5278
_pd_proc_ls_prof_chi2            1.9662
_pd_proc_ls_prof_echi2           1.9662
Determination of the Crystal Structure of Substrate-Induced Pentacene Polymorphs in Fiber Structured Thin Films
Stefan Schiefer; Martin Huth; Alexander Dobrinevski; Bert Nickel; Journal of the American Chemical Society 129 (2007) 10316–10317; doi:10.1021/ja0730516

data_4109822
_publ_contact_author_address
;Department f\"ur Physik
Ludwig Maximilians Universit\"at M\"unchen
Geschwister-Scholl -Platz 1
D-80539 M\"unchen
Germany
;
_publ_contact_author_email       nickel@lmu.de
_publ_contact_author_name        'Nickel, Bert'
_publ_contact_author_phone       +49(0)89-2180-1460
_publ_section_title
;
 Determination of the Crystal Structure of Substrate-Induced Pentacene
 Polymorphs in Fiber Structured Thin Films
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10316
_journal_page_last               10317
_journal_paper_doi               10.1021/ja0730516
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'sigma Aldrich'
_chemical_formula_moiety         'C22 H14'
_chemical_formula_sum            'C22 H14'
_chemical_formula_weight         278.35
_chemical_melting_point          573
_chemical_name_common            pentacene
_chemical_name_systematic        pentacene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2007-03-18
_audit_creation_method           Matlab
_cell_angle_alpha                81.25
_cell_angle_beta                 86.56
_cell_angle_gamma                89.80
_cell_formula_units_Z            2
_cell_length_a                   5.958
_cell_length_b                   7.596
_cell_length_c                   15.6096
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293
_cell_volume                     696.952
_diffrn_ambient_pressure         0.00000001
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
     HASYLab, Hamburg, W1 Beamline
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.1810
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization effects,
 area factor and interception of scattering rod
;
_diffrn_source                   synchrotron
_diffrn_source_type              'HASYLab Beamline W1'
_exptl_crystal_colour            violet
_exptl_crystal_description       'fibre structured thin-film'
_exptl_crystal_recrystallization_method 'Molecular beam deposition'
_cod_data_source_file            ja0730516si20070712_103759.cif
_cod_data_source_block           Pentacene_on_SiO2
_cod_original_cell_volume        696.953
_cod_database_code               4109822
Rapid Three-Step Cleavage of RNA and DNA Model Systems Promoted by a Dinuclear Cu(II) Complex in Methanol. Energetic Origins of the Catalytic Efficacy
Zhong-Lin Lu; C. Tony Liu; Alexei A. Neverov; R. Stan Brown; Journal of the American Chemical Society 129 (2007) 11642–11652; doi:10.1021/ja073780l

data_4109941
_publ_section_title
;
 Rapid Three-Step Cleavage of RNA and DNA Model Systems Promoted by a
 Dinuclear Cu(II) Complex in Methanol. Energetic Origins of the Catalytic
 Efficacy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11642
_journal_page_last               11652
_journal_paper_doi               10.1021/ja073780l
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C37 H59 Cu2 F6 N6 O11 P S2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.490(2)
_cell_angle_beta                 70.893(3)
_cell_angle_gamma                73.312(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8724(16)
_cell_length_b                   14.0342(17)
_cell_length_c                   15.446(2)
_cell_volume                     2307.9(5)
_cod_data_source_file            ja073780lsi20070606_025636.cif
_cod_data_source_block           rs33
_cod_original_cell_volume        2307.93
_cod_original_formula_sum        'C37 H59 N6 O11 P F6 S2 Cu2'
_cod_database_code               4109941
Rapid Three-Step Cleavage of RNA and DNA Model Systems Promoted by a Dinuclear Cu(II) Complex in Methanol. Energetic Origins of the Catalytic Efficacy
Zhong-Lin Lu; C. Tony Liu; Alexei A. Neverov; R. Stan Brown; Journal of the American Chemical Society 129 (2007) 11642–11652; doi:10.1021/ja073780l

data_4109942
_publ_section_title
;
 Rapid Three-Step Cleavage of RNA and DNA Model Systems Promoted by a
 Dinuclear Cu(II) Complex in Methanol. Energetic Origins of the Catalytic
 Efficacy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11642
_journal_page_last               11652
_journal_paper_doi               10.1021/ja073780l
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C27 H54 Cu2 F9 N6 O13 S3'
_space_group_IT_number           12
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.196(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.647(4)
_cell_length_b                   14.230(3)
_cell_length_c                   16.367(4)
_cell_volume                     4086.0(16)
_cod_data_source_file            ja073780lsi20070606_025700.cif
_cod_data_source_block           rs24t
_cod_original_cell_volume        4086.02
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C27 H54 N6 O13 F9 S3 Cu2'
_cod_database_code               4109942
Reticular Synthesis of Microporous and Mesoporous 2D Covalent Organic Frameworks
Adrien P. Côté; Hani M. El-Kaderi; Hiroyasu Furukawa; Joseph R. Hunt; Omar M. Yaghi; Journal of the American Chemical Society 129 (2007) 12914–12915; doi:10.1021/ja0751781

data_4110099
_publ_section_title
;
 Reticular Synthesis of Microporous and Mesoporous 2D Covalent Organic
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12914
_journal_page_last               12915
_journal_paper_doi               10.1021/ja0751781
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C8 H3 B O2'
_chemical_formula_weight         141.92
_chemical_name_systematic
; 
COF-6
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_audit_author_name               'Adrien Cote'
_audit_creation_date             2007-06-26T18:05
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-06-26T18:05  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   14.9740(32)
_cell_length_b                   14.974
_cell_length_c                   3.3986(9)
_cell_volume                     659.9(2)
_computing_structure_refinement  GSAS
_pd_block_id                     2007-06-26T18:05|COF12_phase1|Adrien_Cote||
_pd_phase_name                   'from /home/apcote/2Dcofs/cof12b/COF12.EXP'
_refine_ls_goodness_of_fit_all   4.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          4.28
_refine_ls_shift/su_mean         0.98
_cod_data_source_file            ja0751781si20070711_105705.cif
_cod_data_source_block           COF12_publ
_cod_original_cell_volume        659.94(30)
_cod_database_code               4110099
Reticular Synthesis of Microporous and Mesoporous 2D Covalent Organic Frameworks
Adrien P. Côté; Hani M. El-Kaderi; Hiroyasu Furukawa; Joseph R. Hunt; Omar M. Yaghi; Journal of the American Chemical Society 129 (2007) 12914–12915; doi:10.1021/ja0751781

data_4110100
_publ_section_title
;
 Reticular Synthesis of Microporous and Mesoporous 2D Covalent Organic
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12914
_journal_page_last               12915
_journal_paper_doi               10.1021/ja0751781
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C12 B O2'
_chemical_formula_weight         186.94
_chemical_name_systematic
; 
COF-8
;
_space_group_IT_number           183
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6 -2'
_symmetry_space_group_name_H-M   'P 6 m m'
_audit_author_name               'Adrien Cote'
_audit_creation_date             2007-06-26T16:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-06-26T16:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   36.028(27)
_cell_length_b                   36.028
_cell_length_c                   3.526(12)
_cell_volume                     3964(14)
_computing_structure_refinement  GSAS
_pd_block_id                     2007-06-26T16:30|COF10_phase1|Adrien_Cote||
_pd_char_particle_morphology     plate
_pd_phase_name                   'from /home/apcote/2Dcofs/cof10/CO10.EXP'
_refine_ls_goodness_of_fit_all   29.57
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ja0751781si20070711_105732.cif
_cod_data_source_block           COF10_publ
_cod_original_cell_volume        3964(15)
_cod_original_sg_symbol_H-M      'P 6/m m m'
_cod_database_code               4110100
Reticular Synthesis of Microporous and Mesoporous 2D Covalent Organic Frameworks
Adrien P. Côté; Hani M. El-Kaderi; Hiroyasu Furukawa; Joseph R. Hunt; Omar M. Yaghi; Journal of the American Chemical Society 129 (2007) 12914–12915; doi:10.1021/ja0751781

data_4110101
_publ_section_title
;
 Reticular Synthesis of Microporous and Mesoporous 2D Covalent Organic
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12914
_journal_page_last               12915
_journal_paper_doi               10.1021/ja0751781
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C14 B O2'
_chemical_formula_weight         210.96
_chemical_name_systematic
; 
COF-8
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_audit_author_name               'Adrien Cote'
_audit_creation_date             2007-06-26T14:09
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-06-26T14:09  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   22.0130(29)
_cell_length_b                   22.013
_cell_length_c                   3.630(4)
_cell_volume                     1523.3(17)
_computing_structure_refinement  GSAS
_computing_structure_solution    Cerius2
_pd_block_id                     2007-06-26T14:09|COF8_phase1|Adrien_Cote||
_pd_char_particle_morphology     plate
_pd_phase_name                   'from /home/apcote/2Dcofs/cof8/COF8.EXP'
_refine_ls_goodness_of_fit_all   4.10
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.90
_refine_ls_shift/su_mean         0.31
_cod_data_source_file            ja0751781si20070711_105748.cif
_cod_data_source_block           COF8_publ
_cod_original_cell_volume        1523.2(15)
_cod_database_code               4110101