<i>cis</i>-Dibromobis(4,4'-dimethyl-2,2'-bipyridine)manganese(II)
Jun Sakamoto; Naokazu Yoshikawa; Hiroshi Takashima; Keiichi Tsukahara; Nobuko Kanehisa; Yasushi Kai; Keiko Matsumura; Acta Crystallographica Section E 60 (2004) m352–m353; doi:10.1107/S1600536804004234

data_2203478
_publ_section_title
;
 <i>cis</i>-Dibromobis(4,4'-dimethyl-2,2'-bipyridine)manganese(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m352
_journal_page_last               m353
_journal_paper_doi               10.1107/S1600536804004234
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Mn Br2 (C12 H12 N2)2]'
_chemical_formula_moiety         'C24 H24 Br2 Mn N4'
_chemical_formula_sum            'C24 H24 Br2 Mn N4'
_chemical_formula_weight         583.23
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2773(9)
_cell_length_b                   10.2049(5)
_cell_length_c                   15.4099(7)
_cell_measurement_reflns_used    29251
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.4
_cell_volume                     2402.5(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.095
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26269
_diffrn_reflns_theta_full        30.4
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.4
_exptl_absorpt_coefficient_mu    3.904
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.49
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3606
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2542
_reflns_number_total             3606
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6344.cif
_cod_data_source_block           I
_cod_database_code               2203478
_cod_database_fobs_code          2203478