1,10-Phenanthrolin-1-ium tetrabromido(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')antimonate(III) dichloromethane solvate
Jun Zhai; Handong Yin; Feng Li; Daqi Wang; Acta Crystallographica Section E 63 (2007) m3131–m3131; doi:10.1107/S1600536807060485

data_2216509
_publ_section_title
;
 1,10-Phenanthrolin-1-ium
 tetrabromido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')antimonate(III)
 dichloromethane solvate
;
_journal_coeditor_code           HB2661
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3131
_journal_page_last               m3131
_journal_paper_doi               10.1107/S1600536807060485
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C12 H9 N2) [Sb Br (C12 H8 N2)4] , C H2 Cl2'
_chemical_formula_moiety         'C12 H9 N2 + , C12 H8 Br4 N2 Sb - , C H2 Cl2'
_chemical_formula_sum            'C25 H19 Br4 Cl2 N4 Sb'
_chemical_formula_weight         887.73
_chemical_name_systematic
;
1,10-Phenanthrolin-1-ium
tetrabromido(1,10-phenanthroline-\k^2^N,N')antimonate(III) dichloromethane
solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                65.296(8)
_cell_angle_beta                 84.535(9)
_cell_angle_gamma                88.244(9)
_cell_formula_units_Z            2
_cell_length_a                   11.471(8)
_cell_length_b                   11.582(9)
_cell_length_c                   12.154(9)
_cell_measurement_reflns_used    2399
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.331
_cell_measurement_theta_min      2.452
_cell_volume                     1460.2(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'Please give details'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7508
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    6.623
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0567P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3378
_reflns_number_total             5056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2661.cif
_cod_data_source_block           I
_cod_original_cell_volume        1460.1(19)
_cod_database_code               2216509
_cod_database_fobs_code          2216509