(Ozaphyrin)(TCNQ)~1/2~
Miller, Douglas C.; Ibers, James A.; Acta Crystallographica Section C 50 (1994) 1834–1837; doi:10.1107/S0108270194002866

data_2010149
_publ_contact_author
;
     Dr. James A. Ibers
     Department of Chemistry
     Northwestern University
     Evanston, IL 60208-3113
;
_publ_section_title
;
 (Ozaphyrin)(TCNQ)~1/2~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1834
_journal_page_last               1837
_journal_paper_doi               10.1107/S0108270194002866
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '2(C36 H40 N4 O), C12 H4 N4'
_chemical_formula_structural     (C~36~H~40~N~4~O)2(C~12~H~4~N~4~)
_chemical_formula_sum            'C84 H84 N12 O2'
_chemical_formula_weight         1293.64
_chemical_name_common            (Ozaphyrin)(TCNQ)~1/2~
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                92.679(10)
_cell_angle_beta                 108.491(10)
_cell_angle_gamma                101.262(10)
_cell_formula_units_Z            1
_cell_length_a                   10.104(2)
_cell_length_b                   13.479(3)
_cell_length_c                   13.835(3)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      43.21
_cell_measurement_theta_min      3.37
_cell_volume                     1740.5(7)
_computing_cell_refinement       'CELREF (local program)'
_computing_data_collection       'PCPS (Huffman & Streib, 1992)'
_computing_data_reduction        'NUPICK (local program)'
_computing_molecular_graphics    'SHELXTL/PC User's Manual'
_computing_publication_material  ' SHELXL93 and DATABL (local program)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC User's Manual (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measurement_device       Picker
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  'beta filter'
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.540562
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5036
_diffrn_reflns_theta_max         54.00
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       'flat block'
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_goodness_of_fit_obs   1.64
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.48
_refine_ls_restrained_S_obs      1.64
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.118
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^)+(0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.122
_refine_ls_wR_factor_obs         0.111
_reflns_number_observed          2990
_reflns_number_total             4223
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1024.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
w = 1/[\s^2^(F~o~^2^)+(0.04F~o~^2^)^2^]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/[\s^2^(F~o~^2^)+(0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2019-10-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1740.5(6)
_cod_original_formula_moiety     'C36 H40 N4 O , 0,5C12 H4 N4'
_cod_original_formula_sum        'C42 H42 N6 O'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     646.82
_cod_database_code               2010149