A two-dimensional manganese(II) complex: poly[bis(μ~2~-4,4'-bipyridyl)tetrakis(μ~2~-3,5-dinitrobenzoato)dimanganese(II)]
Wang, Jian; Li, Zhu-Lai; Xu, Xiu-Zhi; Yan, Wen-Jin; Acta Crystallographica Section E 66 (2010) m1187–; doi:10.1107/S1600536810034495

data_2227192
_publ_section_title
;
 A two-dimensional manganese(II) complex:
 poly[bis(\m~2~-4,4'-bipyridyl)tetrakis(\m~2~-3,5-dinitrobenzoato)dimanganese(II)]
;
_journal_coeditor_code           BR2146
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1187
_journal_paper_doi               10.1107/S1600536810034495
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn2 (C7 H3 N2 O6)4 (C10 H8 N2)2]'
_chemical_formula_moiety         'C24 H14 Mn N6 O12'
_chemical_formula_sum            'C24 H14 Mn N6 O12'
_chemical_formula_weight         633.35
_chemical_name_systematic
;
poly[bis(\m~2~-4,4'-bipyridyl)tetrakis(\m~2~-3,5-
dinitrobenzoato)dimanganese(II)]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 98.075(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0873(6)
_cell_length_b                   11.6336(6)
_cell_length_c                   21.2191(12)
_cell_measurement_reflns_used    5503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0264
_cell_measurement_theta_min      1.9394
_cell_volume                     2465.4(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       '\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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14626
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2000)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0435P)^2^+1.7800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                4149
_reflns_number_total             4334
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2146.cif
_cod_data_source_block           I
_cod_original_cell_volume        2465.41(14)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2227192
_cod_database_fobs_code          2227192