A two-dimensional network containing an ‒Mn—O—C—O—Mn‒ chain: poly[diaqua[1,2-bis(pyridin-4-yl)ethylene][μ~3~-3-carboxy-5-(carboxylatomethoxy)benzoato]manganese(II)]
Lei, Yong-Qian; Wang, Guan-Hua; Acta Crystallographica Section C 69 (2013) 1311–1313; doi:10.1107/S0108270113025377

data_2019234
_publ_section_title
;
 A two-dimensional network containing an --Mn---O---C---O---Mn-- chain:
 poly[diaqua[1,2-bis(pyridin-4-yl)ethylene][\m~3~-3-carboxy-5-(carboxylatomethoxy)benzoato]manganese(II)]
;
_journal_coeditor_code           FN3147
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1311
_journal_page_last               1313
_journal_paper_doi               10.1107/S0108270113025377
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mn (C10 H6 O7) (C12 H10 N2) (H2 O)2]'
_chemical_formula_moiety         'C22 H20 Mn N2 O9'
_chemical_formula_sum            'C22 H20 Mn N2 O9'
_chemical_formula_weight         511.34
_chemical_name_systematic
;
Poly[diaqua[1,2-bis(pyridin-4-yl)ethylene][\m~3~-3-carboxy-\
5-(carboxylatomethoxy)benzoato]manganese(II)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.04(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.092(4)
_cell_length_b                   29.484(12)
_cell_length_c                   9.093(4)
_cell_measurement_reflns_used    1133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.38
_cell_volume                     2171.1(19)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12116
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_correction_T_min  0.9303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.286
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0734
_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^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                2759
_reflns_number_total             4273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3147.cif
_cod_data_source_block           I
_cod_original_cell_volume        2170.8(15)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2019234