Iodo(phthalocyaninato)chromium(III)
Janczak, Jan; Idemori, Ynara Marina; Acta Crystallographica Section C 57 (2001) 924–925; doi:10.1107/S0108270101009076

data_2012155
_publ_section_title
;
 Iodo(phthalocyaninato)chromium(III)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              924
_journal_page_last               925
_journal_paper_doi               10.1107/S0108270101009076
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[CrI(C32 H16 N8 )]'
_chemical_formula_moiety         'C32 H16 N8 Cr I'
_chemical_formula_sum            'C32 H16 Cr I N8'
_chemical_formula_weight         691.43
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.173(3)
_cell_length_b                   10.424(2)
_cell_length_c                   19.435(4)
_cell_measurement_reflns_used    458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2630.1(10)
_computing_cell_refinement       'KUMA KM-4 CCD software'
_computing_data_collection       'KUMA KM-4 CCD software (Kuma, 2000)'
_computing_data_reduction        'KUMA KM-4 CCD software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full .968
_diffrn_measured_fraction_theta_max .968
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0427
_diffrn_reflns_av_sigmaI/netI    .1073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22036
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  .8524
_exptl_absorpt_correction_T_min  .7783
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed (SHELXTL; Sheldrick, 1990)
;
_exptl_crystal_colour            black-violet
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      1.74
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         .321
_refine_diff_density_min         -.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .959
_refine_ls_R_factor_all          .1448
_refine_ls_R_factor_gt           .0497
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0088P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0485
_reflns_number_gt                3350
_reflns_number_total             6441
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1528.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012155
_cod_database_fobs_code          2012155