μ-Oxalato-bis[bis(2,2'-bipyridine)manganese(II)] bis(perchlorate) 2,2'-bipyridine solvate
Li, Kang-kang; Zhang, Chun; Xu, Wei; Acta Crystallographica Section E 67 (2011) m1443–m1444; doi:10.1107/S1600536811038475

data_2231840
_publ_section_title
;
 \m-Oxalato-bis[bis(2,2'-bipyridine)manganese(II)] bis(perchlorate)
 2,2'-bipyridine solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1443
_journal_page_last               m1444
_journal_paper_doi               10.1107/S1600536811038475
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn2 (C2 O4) (C10 H8 N2)4] (Cl O4)2, C10 H8 N2'
_chemical_formula_moiety         'C42 H32 Mn2 N8 O4 2+, 2(Cl O4 -), C10 H8 N2'
_chemical_formula_sum            'C52 H40 Cl2 Mn2 N10 O12'
_chemical_formula_weight         1177.72
_chemical_name_systematic
;
\m-Oxalato-bis[bis(2,2'-bipyridine)manganese(II)] bis(perchlorate)
2,2'-bipyridine 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           SHELXL-97
_cell_angle_alpha                98.87(3)
_cell_angle_beta                 102.73(3)
_cell_angle_gamma                98.89(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4959(19)
_cell_length_b                   11.974(2)
_cell_length_c                   12.183(2)
_cell_measurement_reflns_used    12924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.09
_cell_volume                     1309.3(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_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_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0713
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12924
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.640
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5884
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1815
_refine_ls_R_factor_gt           0.0719
_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^)+(0.0890P)^2^+0.5905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                2595
_reflns_number_total             5884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bv2191.cif
_cod_data_source_block           I
_cod_original_cell_volume        1309.3(4)
_cod_database_code               2231840
_cod_database_fobs_code          2231840