Poly[[bis(2,2-bipyridine)bis[μ~6~-5-(carboxylatomethoxy)benzene-1,3-dicarboxylato]trimanganese(II)] monohydrate]
Jiang, Zhan-Guo; Chen, Jing; Feng, Yun-Long; Acta Crystallographica Section E 67 (2011) m259–m260; doi:10.1107/S1600536811002819

data_2229265
_publ_section_title
;
 Poly[[bis(2,2-bipyridine)bis[\m~6~-5-(carboxylatomethoxy)benzene-1,3-dicarboxylato]trimanganese(II)]
 monohydrate]
;
_journal_coeditor_code           WM2447
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m259
_journal_page_last               m260
_journal_paper_doi               10.1107/S1600536811002819
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn3 (C10 H5 O7)2 (C10 H8 N2)2], H2 O'
_chemical_formula_moiety         'C40 H26 Mn3 N4 O14, 2(H O0.50)'
_chemical_formula_sum            'C40 H28 Mn3 N4 O15'
_chemical_formula_weight         969.48
_chemical_name_systematic
;
Poly[[bis(2,2-bipyridine)bis[\m~6~-5-(carboxylatomethoxy)benzene-1,3-
dicarboxylato]trimanganese(II)] monohydrate]
;
_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                 114.6330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.56830(10)
_cell_length_b                   25.2280(4)
_cell_length_c                   9.76850(10)
_cell_measurement_reflns_used    8045
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.43
_cell_volume                     1919.41(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXTL (Brandenburg, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16528
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0743P)^2^+1.9128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3012
_reflns_number_total             3350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2447.cif
_cod_data_source_block           I
_cod_original_cell_volume        1919.41(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229265
_cod_database_fobs_code          2229265