<i>cis</i>-Bis(2,2'-bipyrimidine-κ^2^<i>N</i>^1^,<i>N</i>^1'^)dibromidomanganese(II) nitromethane monosolvate
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m474–; doi:10.1107/S1600536811010075

data_2229860
_publ_section_title
;
 <i>cis</i>-Bis(2,2'-bipyrimidine-\k^2^<i>N</i>^1^,<i>N</i>^1'^)dibromidomanganese(II)
 nitromethane monosolvate
;
_journal_coeditor_code           TK2729
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m474
_journal_paper_doi               10.1107/S1600536811010075
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn Br2 (C8 H6 N4)2], C H3 N O2'
_chemical_formula_moiety         'C16 H12 Br2 Mn N8, C H3 N O2'
_chemical_formula_sum            'C17 H15 Br2 Mn N9 O2'
_chemical_formula_weight         592.14
_chemical_name_systematic
;
Bis(2,2'-bipyrimidine-\k^2^<i>N</i>,<i>N</i>')dibromidomanganese(II)
nitromethane monosolvate
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3876(4)
_cell_length_b                   12.1772(6)
_cell_length_c                   20.7479(11)
_cell_measurement_reflns_used    2401
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.95
_cell_volume                     2119.14(18)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7872
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.429
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.824640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.860
_refine_ls_abs_structure_details 'Flack (1983), 1121 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.003(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                1818
_reflns_number_total             2608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2729.cif
_cod_data_source_block           I
_cod_database_code               2229860
_cod_database_fobs_code          2229860