(4-Carboxy-2-sulfonatobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^2^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)
Wu, Qiong-Fang; Li, Ming-Xing; Acta Crystallographica Section E 66 (2010) m849–m850; doi:10.1107/S1600536810023743

data_2226741
_publ_section_title
;
 (4-Carboxy-2-sulfonatobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^2^)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
;
_journal_coeditor_code           XU2781
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m849
_journal_page_last               m850
_journal_paper_doi               10.1107/S1600536810023743
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C8 H4 O7 S) (C12 H8 N2)2]'
_chemical_formula_moiety         'C32 H20 Mn N4 O7 S'
_chemical_formula_sum            'C32 H20 Mn N4 O7 S'
_chemical_formula_weight         659.52
_chemical_name_systematic
;
(4-Carboxy-2-sulfonatobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^2^)bis(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
;
_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                73.294(4)
_cell_angle_beta                 89.016(4)
_cell_angle_gamma                70.159(3)
_cell_formula_units_Z            2
_cell_length_a                   9.490(2)
_cell_length_b                   9.688(2)
_cell_length_c                   16.842(4)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.34
_cell_volume                     1389.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6937
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_correction_T_min  0.8148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4883
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0726P)^2^+0.1828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                4344
_reflns_number_total             4883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2781.cif
_cod_data_source_block           I
_cod_original_cell_volume        1389.6(5)
_cod_database_code               2226741
_cod_database_fobs_code          2226741