Bis(μ-2-phenylquinoline-4-carboxylato)bis[aqua(1,10-phenanthroline)(2-phenylquinoline-4-carboxylato)manganese(II)] dihydrate
Li, Wei-Wei; Bing, Yue; Zha, Mei-Qin; Li, Tian-Hua; Li, Xing; Acta Crystallographica Section E 67 (2011) m1464–m1465; doi:10.1107/S1600536811039341

data_2232117
_publ_section_title
;
 Bis(\m-2-phenylquinoline-4-carboxylato)bis[aqua(1,10-phenanthroline)(2-phenylquinoline-4-carboxylato)manganese(II)]
 dihydrate
;
_journal_coeditor_code           XU5330
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1464
_journal_page_last               m1465
_journal_paper_doi               10.1107/S1600536811039341
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn2 (C16 H10 N O2)4 (C12 H8 N2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C88 H60 Mn2 N8 O10, 2(H2 O)'
_chemical_formula_sum            'C88 H64 Mn2 N8 O12'
_chemical_formula_weight         1535.35
_chemical_name_systematic
;
Bis(\m-2-phenylquinoline-4-carboxylato)bis[aqua(1,10-phenanthroline)(2-
phenylquinoline-4-carboxylato)manganese(II)] dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.919(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.926(4)
_cell_length_b                   13.847(4)
_cell_length_c                   17.717(5)
_cell_measurement_reflns_used    6315
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.24
_cell_volume                     3635.1(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31242
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8315
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0558P)^2^+0.2051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                5656
_reflns_number_total             8315
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5330.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232117
_cod_database_fobs_code          2232117