Tetraaquabis[3-(pyridin-4-yl)benzoato-κ<i>N</i>]manganese(II)
Gao, Ru-Qin; Li, Guo-Ting; Acta Crystallographica Section E 68 (2012) m562–; doi:10.1107/S1600536812014602

data_2234531
_publ_section_title
;
 Tetraaquabis[3-(pyridin-4-yl)benzoato-\k<i>N</i>]manganese(II)
;
_journal_coeditor_code           BT5868
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m562
_journal_paper_doi               10.1107/S1600536812014602
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C12 H8 N O2)2 (H2 O)4]'
_chemical_formula_moiety         'C24 H24 Mn N2 O8'
_chemical_formula_sum            'C24 H24 Mn N2 O8'
_chemical_formula_weight         523.39
_chemical_name_systematic
;
Tetraaquabis[3-(pyridin-4-yl)benzoato-\k<i>N</i>]manganese(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 112.199(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.935(3)
_cell_length_b                   7.1911(6)
_cell_length_c                   13.9283(16)
_cell_measurement_reflns_used    1769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6160
_cell_measurement_theta_min      2.9609
_cell_volume                     2312.4(5)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'XP in 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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4456
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0389P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                1673
_reflns_number_total             2035
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt5868.cif
_cod_data_source_block           I
_cod_original_cell_volume        2312.4(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234531
_cod_database_fobs_code          2234531