LMucko/crystallography-open-database huggingface dataset:
Formation of a Thermally Stable, Porous Coordination Network via a Crystalline-to-Amorphous-to-Crystalline Phase Transition
Kazuaki Ohara; Javier Martí-Rujas; Tsuyoshi Haneda; Masaki Kawano; Daisuke Hashizume; Fujio Izumi; Makoto Fujita; Journal of the American Chemical Society 131 (2009) 3860–3861; doi:10.1021/ja9005145

data_4104083
_publ_contact_author             'Masaki Kawano'
_publ_contact_author_email       mkawano@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Formation of a Thermally Stable, Porous Coordination Network via a
 Crystalline-to-Amorphous-to-Crystalline Phase Transition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3860
_journal_page_last               3861
_journal_paper_doi               10.1021/ja9005145
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C42 I6 N13 O2 Zn3'
_chemical_formula_weight         1676.132
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           RIETAN-FP
_cell_angle_alpha                90
_cell_angle_beta                 99.818(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8366(6)
_cell_length_b                   33.108(1)
_cell_length_c                   6.2214(3)
_cell_volume                     2605.33(19)
_diffrn_ambient_temperature      95
_diffrn_radiation_source         SPring-8
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.99967
_pd_phase_name                   zni2-heated-nitrobenzene
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_gt          0.0364
_cod_data_source_file            ja9005145_si_002_2.cif
_cod_data_source_block           powder_1G
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclnic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2605(1)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C42 I6 N13 Zn3 O2 '
_cod_database_code               4104083
Design, Synthesis, and Characterization of Ladder-Type Molecules and Polymers. Air-Stable, Solution-Processablen-Channel and Ambipolar Semiconductors for Thin-Film Transistors via Experiment and Theory
Hakan Usta; Chad Risko; Zhiming Wang; Hui Huang; Murat K. Deliomeroglu; Aleksandr Zhukhovitskiy; Antonio Facchetti; Tobin J. Marks; Journal of the American Chemical Society 131 (2009) 5586–5608; doi:10.1021/ja809555c

data_4104202
_publ_section_title
;
 Design, Synthesis, and Characterization of Ladder-Type Molecules and
 Polymers. Air-Stable, Solution-Processablen-Channel and Ambipolar
 Semiconductors for Thin-Film Transistors via Experiment and Theory
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5586
_journal_page_last               5608
_journal_paper_doi               10.1021/ja809555c
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C59 H66 O2 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                112.53(3)
_cell_angle_beta                 110.86(3)
_cell_angle_gamma                90.76(3)
_cell_formula_units_Z            2
_cell_length_a                   12.13(3)
_cell_length_b                   13.84(4)
_cell_length_c                   16.24(4)
_cell_volume                     2318(11)
_cod_data_source_file            ja809555c_si_002.cif
_cod_data_source_block           unsorted
_cod_original_cell_volume        2317.55
_cod_database_code               4104202
BaHg2Tl2. An Unusual Polar Intermetallic Phase with Strong Differentiation between the Neighboring Elements Mercury and Thallium
Jing-Cao Dai; Shalabh Gupta; Olivier Gourdon; Hyun-Jeong Kim; John D. Corbett; Journal of the American Chemical Society 131 (2009) 8677–8682; doi:10.1021/ja901865d

data_4104570
_publ_contact_author_address     ' Iowa State University '
_publ_contact_author_email       jcorbett@iastate.edu
_publ_contact_author_name        'John D. Corbett'
_publ_contact_author_phone       515-294-3086
_publ_section_title
;
 BaHg2Tl2. An Unusual Polar Intermetallic Phase with Strong
 Differentiation between the Neighboring Elements Mercury and Thallium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8677
_journal_page_last               8682
_journal_paper_doi               10.1021/ja901865d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'Ba Hg2 Tl2'
_chemical_formula_weight         947.26
_chemical_name_systematic        ' ?'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_method           'Jana2006 Version : 24/10/2007'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5933(6)
_cell_length_b                   10.5933(6)
_cell_length_c                   5.1594(3)
_cell_measurement_temperature    293(2)
_cell_volume                     578.98(6)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     -1
_pd_meas_2theta_range_max        49.979
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        6537
_pd_proc_2theta_range_max        49.979
_pd_proc_2theta_range_min        2
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0274
_pd_proc_ls_prof_wR_expected     0.0000
_pd_proc_ls_prof_wR_factor       0.0171
_refine_ls_extinction_method     none
_refine_ls_number_parameters     7454
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.1263
_refine_ls_shift/su_max          5.4138
_refine_ls_shift/su_mean         1.4821
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1262
_cod_data_source_file            ja901865d_si_003.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        578.9776
_cod_original_sg_symbol_Hall     '-P 4n;-2n'
_cod_original_formula_sum        'Ba1 Hg2 Tl2'
_cod_database_code               4104570
H-Bonding as a Control Element in Stereoselective Ru-Catalyzed Olefin Metathesis
Amir H. Hoveyda; Pamela J. Lombardi; Robert V. O'Brien,; Adil R. Zhugralin; Journal of the American Chemical Society 131 (2009) 8378–8379; doi:10.1021/ja9030903

data_4104582
_publ_section_title
;
 H-Bonding as a Control Element in Stereoselective Ru-Catalyzed Olefin
 Metathesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8378
_journal_page_last               8379
_journal_paper_doi               10.1021/ja9030903
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C25 H42 O3 Si2'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4780(3)
_cell_length_b                   15.0069(5)
_cell_length_c                   24.6083(9)
_cell_volume                     2761.58(18)
_cod_data_source_file            ja9030903_si_002.cif
_cod_data_source_block           d08038
_cod_original_cell_volume        2761.58
_cod_database_code               4104582
H-Bonding as a Control Element in Stereoselective Ru-Catalyzed Olefin Metathesis
Amir H. Hoveyda; Pamela J. Lombardi; Robert V. O'Brien,; Adil R. Zhugralin; Journal of the American Chemical Society 131 (2009) 8378–8379; doi:10.1021/ja9030903

data_4104583
_publ_section_title
;
 H-Bonding as a Control Element in Stereoselective Ru-Catalyzed Olefin
 Metathesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8378
_journal_page_last               8379
_journal_paper_doi               10.1021/ja9030903
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C23 H28 N2 O2 S'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.646(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8793(19)
_cell_length_b                   17.550(3)
_cell_length_c                   11.456(2)
_cell_volume                     2149.7(6)
_cod_data_source_file            ja9030903_si_003.cif
_cod_data_source_block           rvo01x
_cod_original_cell_volume        2149.66
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4104583
Controllable Columnar Organization of Positively Charged Polycyclic Aromatic Hydrocarbons by Choice of Counterions
Dongqing Wu; Wojciech Pisula; Volker Enkelmann; Xinliang Feng; Klaus Müllen; Journal of the American Chemical Society 131 (2009) 9620–9621; doi:10.1021/ja902420u

data_4104696
_publ_section_title
;
 Controllable Columnar Organization of Positively Charged Polycyclic
 Aromatic Hydrocarbons by Choice of Counterions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9620
_journal_page_last               9621
_journal_paper_doi               10.1021/ja902420u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C29 H18 B F4 N'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.2069(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6728(5)
_cell_length_b                   13.8710(5)
_cell_length_c                   18.4067(6)
_cell_volume                     4066.4(2)
_cod_data_source_file            ja902420u_si_002.cif
_cod_data_source_block           wud1
_cod_original_cell_volume        4066.36
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C29 H18 N B F4'
_cod_database_code               4104696
Hydrogen-Bonding-Assisted Self-Doping in Tetrathiafulvalene (TTF) Conductor
Yuka Kobayashi; Mayu Yoshioka; Kazuhiko Saigo; Daisuke Hashizume; Takashi Ogura; Journal of the American Chemical Society 131 (2009) 9995–10002; doi:10.1021/ja809425b

data_4104707
_publ_section_title
;
 Hydrogen-Bonding-Assisted Self-Doping in Tetrathiafulvalene (TTF)
 Conductor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9995
_journal_page_last               10002
_journal_paper_doi               10.1021/ja809425b
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C7 H7 N O2 S4'
_chemical_formula_weight         265.54
_chemical_name_systematic
;
Tetrathiafulvalene-2-carboxylic acid_ammonium salt
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.82(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.245(3)
_cell_length_b                   8.43(1)
_cell_length_c                   20.30(1)
_cell_volume                     1068.6(15)
_diffrn_ambient_temperature      300
_diffrn_detector                 'Imaging Plate'
_diffrn_detector_type            'Fuji Film BAS-SR 2040'
_diffrn_measurement_device_type  'Large Debye-Sherrer Cammera'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.3038
_diffrn_source                   'SPring-8 BL02B2'
_exptl_crystal_density_diffrn    1.648
_pd_char_colour                  orange
_pd_char_particle_morphology     plate
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        70.000
_pd_meas_2theta_range_min        3.000
_pd_meas_number_of_points        7512
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        0.0795
_pd_proc_ls_prof_wR_expected     0.0232
_pd_proc_ls_prof_wR_factor       0.1092
_pd_spec_mounting                'glass capillaly'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              0.3
_pd_spec_size_equat              0.3
_pd_spec_size_thick              0.3
_refine_ls_goodness_of_fit_all   4.7024
_refine_ls_R_factor_all          0.0404
_refine_ls_R_I_factor            0.0913
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ja809425b_si_002.cif
_cod_data_source_block           TTFCOO-NH4
_cod_original_cell_volume        1068.6(1)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4104707
Highly Versatile Rare Earth Tantalate Pyrochlore Nanophosphors
May Nyman; Mark A. Rodriguez; Lauren E. Shea-Rohwer; James E. Martin; Paula P. Provencio; Journal of the American Chemical Society 131 (2009) 11652–11653; doi:10.1021/ja903823w

data_4104917
_publ_section_title
;
 Highly Versatile Rare Earth Tantalate Pyrochlore Nanophosphors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11652
_journal_page_last               11653
_journal_paper_doi               10.1021/ja903823w
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            Si
_chemical_formula_weight         28.09
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2009-06-30T16:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.43088
_cell_length_b                   5.43088
_cell_length_c                   5.43088
_cell_volume                     160.181
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_pd_block_id                     2009-06-30T16:13|KYTA2O7-SI_phase2|||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90.0
_pd_meas_2theta_range_min        5.0
_pd_phase_name                   Si
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        90.0
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2009-06-30T16:13:11
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  4 terms.
 Cosine Fourier series
      1:    148.906     2:    186.693     3:   -22.6279     4:    49.5117    
;
_pd_proc_ls_prof_R_factor        0.0925
_pd_proc_ls_prof_wR_expected     0.0485
_pd_proc_ls_prof_wR_factor       0.1265
_refine_ls_goodness_of_fit_all   2.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05981
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ja903823w_si_002_2.cif
_cod_data_source_block           KYTA2O7-SI_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (4 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        160.18088
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4104917
Data reduction to |Fhkl|
Armel Le Bail; Personal communication to COD  (2012) –; doi:

data_3500009
_publ_section_comment
;
Solved in direct space by the ESPOIR software (Le Bail, A. (2001). Mater 
Sci. Forum, 378, 65-70) to Rp = 13.6 percent.

Unrefined due to dataset limited to 54(2-theta degrees).

Original data are from Table 2 in :
Pawley, G.S. (1981). J. Appl. Cryst. 14, 357-361.
Powder pattern rebuilt in P2/m from these Pawley extracted intensity data.
|Fhkl| then re-extracted in P21/n by the Le Bail method...

Study given as an example into the chapter 'Data reduction to Fhkl',
International Tables for Crystallography, Volume H - Powder Diffraction,
to be published in 2012(?).
;
_publ_section_title
;
 Data reduction to |Fhkl|
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2012
_chemical_formula_sum            'C6 F10'
_chemical_formula_weight         262.06
_chemical_name_systematic
; 
decafluorocyclohexene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2012-02-27
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 113.34(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.915(3)
_cell_length_b                   7.247(2)
_cell_length_c                   9.663(2)
_cell_measurement_temperature    4.2
_cell_volume                     766.1(3)
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      4.2
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.90900
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'D1A - ILL - Grenoble - France'
_cod_data_source_file            C6F10-ESPOIR.cif
_cod_data_source_block           C6F10
_cod_depositor_comments          'Added detail on structure solution'
_cod_database_code               3500009
Solid-state transformation of the MOF [Ni2(bipy)1.5(PDC)2(H2O)2]·3.5H2O
Calderón-Casado, Ainhoa; Barandika, Gotzone; Bazán, Begoña; Urtiaga, Miren-Karmele; Vallcorba, Oriol; Rius, Jordi; Miravittles, Carles; Arriortua, María-Isabel; CrystEngComm 13 (2011) 6831–; doi:10.1039/c1ce05594a

data_7206666
_publ_section_title
;
 Solid-state transformation of the MOF
 [Ni2(bipy)1.5(PDC)2(H2O)2]&#x00B7;3.5H2O
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6831
_journal_paper_doi               10.1039/c1ce05594a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C29 H17 N5 Ni2 O9'
_chemical_formula_sum            'C29 H17 N5 Ni2 O9'
_chemical_formula_weight         697.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.047(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.6038(7)
_cell_length_b                   10.8508(7)
_cell_length_c                   19.3004(12)
_cell_volume                     2837.9(3)
_cod_data_source_file            c1ce05594a.txt
_cod_data_source_block           '[ni2(4,4-bipy)2(2,5-PDC(H))2(OH)]'
_cod_original_cell_volume        2837.9(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7206666
A carbamazepine-indomethacin (1 : 1) cocrystal produced by milling
Majumder, Mridul; Buckton, Graham; Rawlinson-Malone, Clare; Williams, Adrian C.; Spillman, Mark J.; Shankland, Norman; Shankland, Kenneth; CrystEngComm 13 (2011) 6327–; doi:10.1039/c1ce05650f

data_7206693
_publ_section_title
;
 A carbamazepine-indomethacin (1&#x2009;:&#x2009;1) cocrystal produced by
 milling
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6327
_journal_paper_doi               10.1039/c1ce05650f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C15 H12 N2 O1, C19 H16 Cl1 N1 O4'
_chemical_formula_sum            'C34 H28 Cl N3 O5'
_chemical_formula_weight         594.055
_chemical_melting_point          417
_chemical_name_common
;
5H-dibenz(b,f)azepine-5-carboxamide 2-(1-((4-
chlorophenyl)carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
(1/1)
;
_chemical_name_systematic
;
5H-dibenz[b,f]azepine-5-carboxamide
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid
(1/1)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 106.636(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2447(3)
_cell_length_b                   29.148(1)
_cell_length_c                   10.2114(3)
_cell_measurement_temperature    293
_cell_volume                     2921.62(16)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker AXS D8 Advance X-ray powder diffractometer
;
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            off-white
_exptl_crystal_density_diffrn    1.3505
_exptl_crystal_description       powder
_pd_proc_ls_prof_wR_factor       3.99
_cod_data_source_file            c1ce05650f.txt
_cod_data_source_block           CBZ-INDO
_cod_original_cell_volume        2921.6(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C34 H28 Cl1 N3 O5'
_cod_database_code               7206693