<i>catena</i>-Poly[[(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-di-μ-3,5-dinitrobenzoato-κ^4^<i>O</i>:<i>O</i>']
Guo, Hong-Xu; Chen, Jian-Xin; Wang, Qing-Hua; You, Xiu-Li; Acta Crystallographica Section E 63 (2007) m915–m917; doi:10.1107/S1600536807008823

data_2212508
_publ_section_title
<i>catena</i>-Poly[[(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')manganese(II)]-di-\m-3,5-dinitrobenzoato-\k^4^<i>O</i>:<i>O</i>']
_journal_coeditor_code           CI2284
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m915
_journal_page_last               m917
_journal_paper_doi               10.1107/S1600536807008823
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C7 H3 N2 O6)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C24 H14 Mn1 N6 O12'
_chemical_formula_sum            'C24 H14 Mn N6 O12'
_chemical_formula_weight         633.20
_chemical_name_systematic
;
catena-Poly[[(2,2'-bipyridyl-\k^2^N,N')manganese(II)]-di-\m-3,5-
dinitrobenzoato-\k^4^O:O']
;
_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           SHELXL-97
_cell_angle_alpha                103.834(3)
_cell_angle_beta                 104.393(3)
_cell_angle_gamma                90.169(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8100(5)
_cell_length_b                   11.9700(4)
_cell_length_c                   14.7695(3)
_cell_measurement_reflns_used    5853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.03
_cell_volume                     1295.75(10)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12799
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5853
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0818P)^2^+0.0886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                4729
_reflns_number_total             5856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2284.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C24 H14 Mn1 N6 O12'
_cod_database_code               2212508
_cod_database_fobs_code          2212508