<i>catena</i>-Poly[[[tetraaquamanganese(II)]-μ-4,4'-bipyridine] bis(3-hydroxycinnamate) dihydrate]
Tang, Zhi-Wei; Fu, Jun-Dan; Jiang, Long-Ping; Wen, Yi-Hang; Acta Crystallographica Section E 65 (2009) m979–; doi:10.1107/S1600536809028360

data_2222545
_publ_section_title
;
 <i>catena</i>-Poly[[[tetraaquamanganese(II)]-\m-4,4'-bipyridine]
 bis(3-hydroxycinnamate) dihydrate]
;
_journal_coeditor_code           AT2846
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m979
_journal_paper_doi               10.1107/S1600536809028360
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C10 H8 N2) (H2 O)4] (C9 H7 O3)2, 2H2 O'
_chemical_formula_moiety         'C10 H16 Mn N2 O4 2+, 2(C9 H7 O3 -), 2(H2 O)'
_chemical_formula_sum            'C28 H34 Mn N2 O12'
_chemical_formula_weight         645.51
_chemical_name_systematic
;
<i>catena</i>-Poly[[[tetraaquamanganese(II)]-\m-4,4'-bipyridine]
bis(3-hydroxycinnamate) 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                 96.520(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6620(12)
_cell_length_b                   11.2726(13)
_cell_length_c                   11.6238(13)
_cell_measurement_reflns_used    1488
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      1.76
_cell_volume                     1518.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13208
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3513
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0535P)^2^+0.0147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                2293
_reflns_number_total             3513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2846.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222545
_cod_database_fobs_code          2222545