Diaquabis(1,2-di-4-pyridylethane-κ<i>N</i>)bis(2-nitrobenzoate-κ<i>O</i>)manganese(II)
Li-Li Zhang; Wei-Guang Zhang; Hui Zhong; Yu Zhang; Acta Crystallographica Section E 63 (2007) m235–m237; doi:10.1107/S1600536806053591

data_2211713
_publ_section_title
Diaquabis(1,2-di-4-pyridylethane-\k<i>N</i>)bis(2-nitrobenzoate-\k<i>O</i>)manganese(II)
_journal_coeditor_code           AT2189
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m235
_journal_page_last               m237
_journal_paper_doi               10.1107/S1600536806053591
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C7 H4 N O4)2 (C12 H12 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C38 H36 Mn N6 O10'
_chemical_formula_sum            'C38 H36 Mn N6 O10'
_chemical_formula_weight         791.67
_chemical_name_common            61121
_chemical_name_systematic
;
Diaquabis(1,2-di-4-pyridylethane-\kN)bis(2-nitrobenzoate-\kO)manganese(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.918(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4669(16)
_cell_length_b                   13.256(2)
_cell_length_c                   14.019(2)
_cell_measurement_reflns_used    532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.233
_cell_measurement_theta_min      2.589
_cell_volume                     1816.9(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10007
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0078P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                2104
_reflns_number_total             3751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2189.cif
_cod_data_source_block           I
_cod_original_cell_volume        1817.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211713
_cod_database_fobs_code          2211713