Bis(benzoato-κ^2^<i>O</i>,<i>O</i>')(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)
Pei-Zheng Zhao; Xiao-Peng Xuan; Jian-Ge Wang; Acta Crystallographica Section E 63 (2007) m2127–m2127; doi:10.1107/S1600536807033302

data_2214700
_publ_section_title
Bis(benzoato-\k^2^<i>O</i>,<i>O</i>')(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
_journal_coeditor_code           HG2237
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2127
_journal_page_last               m2127
_journal_paper_doi               10.1107/S1600536807033302
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C7 H5 O2)2 (C14 H12 N2)]'
_chemical_formula_moiety         'C28 H22 Mn N2 O4'
_chemical_formula_sum            'C28 H22 Mn N2 O4'
_chemical_formula_weight         505.42
_chemical_name_systematic
;
Bis(benzoato-\k^2^<i>O</i>,<i>O</i>')(2,9-dimethyl-1,10-phenanthroline-\
\k^2^<i>N</i>,<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                 91.4310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7020(19)
_cell_length_b                   14.3903(16)
_cell_length_c                   9.5678(11)
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.30
_cell_volume                     2436.5(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9141
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.8862
_exptl_absorpt_correction_T_min  0.7885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+1.3028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                1940
_reflns_number_total             2274
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2237.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214700
_cod_database_fobs_code          2214700