Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction
Gorelik, Tatiana E.; Habermehl, Stefan; Shubin, Aleksandr A.; Gruene, Tim; Yoshida, Kaname; Oleynikov, Peter; Kaiser, Ute; Schmidt, Martin U.; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520621006806

data_2108856
_publ_section_title
;
 Crystal structure of copper perchlorophthalocyanine analysed by 3D
 electron diffraction
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_paper_doi               10.1107/S2052520621006806
_journal_volume                  77
_journal_year                    2021
_chemical_compound_source
'Commercial sample Hostaperm Green GNX, used whitout further treatment'
_chemical_formula_moiety         'C32 Cl16 Cu N8'
_chemical_formula_sum            'C32 Cl16 Cu N8'
_chemical_formula_weight         1127.15
_chemical_name_common
;
Pigment Green 7,   
Hostaperm Green GNX,    
Solid solution of CuPcCl16 (main component), 
CuPcHCl15, CuPcH2Cl14, CuPcH3Cl13 and CuPcH4Cl12.   
Average composition Cu C32 N8 H1.2 Cl14.8
;
_chemical_name_systematic        Perchloro-copper-phthalocyanine
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_creation_method           'manual editing'
_cell_angle_alpha                90
_cell_angle_beta                 95.336(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.5447(17)
_cell_length_b                   25.9863(21)
_cell_length_c                   3.76308(58)
_cell_measurement_reflns_used    546
_cell_measurement_temperature    295
_cell_measurement_theta_max      80.
_cell_measurement_theta_min      3.
_cell_volume                     1708.2(3)
_computing_cell_refinement       '<i>TOPAS-Academic</i> (Coelho, 2012)'
_computing_data_collection       '<i>WINX^POW^</i> (Stoe & Cie, 2004)'
_computing_data_reduction        '<i>DASH</i> 3.1 (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_structure_refinement  '<i>TOPAS-Academic</i> (Coelho, 2012)'
_computing_structure_solution    '<i>DASH</i> 3.1 (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            546
_exptl_absorpt_coefficient_mu    12.829
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_description       powder
_exptl_crystal_F_000             1098
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  green
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        80.
_pd_meas_2theta_range_min        4.
_pd_meas_number_of_points        7601
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        80.
_pd_proc_2theta_range_min        4.
_pd_proc_ls_background_function  'Chebyshev function with 20 terms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        0.02679
_pd_proc_ls_prof_wR_expected     0.01780
_pd_proc_ls_prof_wR_factor       0.03701
_pd_proc_wavelength              1.54056
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   powder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.079
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     83
_refine_ls_number_restraints     50
_refine_ls_R_I_factor            1.113
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            je5043sup3.txt
_cod_data_source_block           CuPcCl16_from_Rietveld
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1708.24(34)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2108856
_cod_database_fobs_code          2108856