Bis(μ-4-nitrophthalato)bis[diaqua(1,10-phenanthroline)manganese(II)]
Xu, Bi-Yi; Xie, Ting; Lu, Sheng-Jun; Xue, Bin; Li, Wei; Acta Crystallographica Section E 65 (2009) m856–m857; doi:10.1107/S1600536809024064

data_2222525
_publ_section_title
;
 Bis(\m-4-nitrophthalato)bis[diaqua(1,10-phenanthroline)manganese(II)]
;
_journal_coeditor_code           AT2807
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m856
_journal_page_last               m857
_journal_paper_doi               10.1107/S1600536809024064
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn2 (C8 H3 N O6)2 (C12 H8 N2)2 (H2 O)4]'
_chemical_formula_moiety         'C40 H30 Mn2 N6 O16'
_chemical_formula_sum            'C40 H30 Mn2 N6 O16'
_chemical_formula_weight         960.58
_chemical_name_systematic
;
Bis(\m-4-nitrophthalato)bis[diaqua(1,10-phenanthroline)manganese(II)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1601(9)
_cell_length_b                   20.039(3)
_cell_length_c                   26.592(3)
_cell_measurement_reflns_used    4478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.54
_cell_volume                     3815.5(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27311
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0379
_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^)+(0.06P)^2^+0.8459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                2608
_reflns_number_total             3416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2807.cif
_cod_data_source_block           I
_cod_database_code               2222525
_cod_database_fobs_code          2222525