<i>cis</i>-Dichloridobis(1,10-phenanthroline)chromium(III) chloride
Gao, Xiaoli; Acta Crystallographica Section E 67 (2011) m139–; doi:10.1107/S1600536810053845

data_2229260
_publ_section_title
;
 <i>cis</i>-Dichloridobis(1,10-phenanthroline)chromium(III) chloride
;
_journal_coeditor_code           WM2436
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m139
_journal_paper_doi               10.1107/S1600536810053845
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cr Cl2 (C12 H8 N2)2] Cl'
_chemical_formula_moiety         'C24 H16 Cl3 Cr N4'
_chemical_formula_sum            'C24 H16 Cl3 Cr N4'
_chemical_formula_weight         518.76
_chemical_name_systematic
;
<i>cis</i>-Dichloridobis(1,10-phenanthroline)chromium(III) chloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.398(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.446(7)
_cell_length_b                   13.762(6)
_cell_length_c                   12.536(5)
_cell_measurement_reflns_used    1354
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.923
_cell_measurement_theta_min      2.682
_cell_volume                     2621(2)
_computing_cell_refinement       'SAINT (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5182
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.7509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1164P)^2^+5.5982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                1778
_reflns_number_total             2265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2436.cif
_cod_data_source_block           I
_cod_original_cell_volume        2621.1(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229260
_cod_database_fobs_code          2229260