{2,6-Bis[(4-bromophenyl)iminomethyl]pyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}trichloridochromium(III)
Li, Xiao-Ping; Liu, Yong-Yong; Zhao, Jian-She; Acta Crystallographica Section E 66 (2010) m1215–; doi:10.1107/S1600536810034689

data_2227833
_publ_section_title
;
 {2,6-Bis[(4-bromophenyl)iminomethyl]pyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}trichloridochromium(III)
;
_journal_coeditor_code           NG5023
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1215
_journal_paper_doi               10.1107/S1600536810034689
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cr Cl3 (C19 H13 Br2 N3)]'
_chemical_formula_moiety         'Cr Cl3 (C19 H13 Br2 N3)'
_chemical_formula_sum            'C19 H13 Br2 Cl3 Cr N3'
_chemical_formula_weight         601.49
_chemical_name_systematic
;
{2,6-Bis[(4-bromophenyl)iminomethyl]pyridine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}trichloridochromium(III)
;
_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'
_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                 124.702(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.722(3)
_cell_length_b                   10.111(2)
_cell_length_c                   18.905(3)
_cell_measurement_reflns_used    1555
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.93
_cell_measurement_theta_min      2.40
_cell_volume                     2156.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11189
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    4.619
_exptl_absorpt_correction_T_max  0.6894
_exptl_absorpt_correction_T_min  0.4570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.413
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                2279
_reflns_number_total             4177
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5023.cif
_cod_data_source_block           I
_cod_original_cell_volume        2156.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227833
_cod_database_fobs_code          2227833