<i>catena</i>-Poly[[[triaqua[3-(4-carboxyphenoxy)phthalato-κ<i>O</i>^2^]manganese(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] 4,4'-bipyridine monosolvate dihydrate]
Sun, Wei; Acta Crystallographica Section E 69 (2013) m124–; doi:10.1107/S1600536813000585

data_2237418
_publ_section_title
;
 <i>catena</i>-Poly[[[triaqua[3-(4-carboxyphenoxy)phthalato-\k<i>O</i>^2^]manganese(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 4,4'-bipyridine monosolvate dihydrate]
;
_journal_coeditor_code           WM2704
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m124
_journal_paper_doi               10.1107/S1600536813000585
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Mn (C15 H8 O7) (C10 H8 N2) (H2 O)3], C10 H8 N2, 2H2 O'
_chemical_formula_moiety         'C25 H22 Mn N2 O10, C10 H8 N2, 2(H2 O)'
_chemical_formula_sum            'C35 H34 Mn N4 O12'
_chemical_formula_weight         757.60
_chemical_name_systematic
;
<i>catena</i>-Poly[[[triaqua[3-(4-carboxyphenoxy)phthalato-
\k<i>O</i>^2^]manganese(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
4,4'-bipyridine monosolvate dihydrate]
;
_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                110.275(3)
_cell_angle_beta                 95.0280(10)
_cell_angle_gamma                94.9700(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7650(10)
_cell_length_b                   11.883(2)
_cell_length_c                   14.5740(10)
_cell_measurement_reflns_used    4836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.75
_cell_volume                     1728.4(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9338
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.9230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2004)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0504P)^2^+0.3087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                5695
_reflns_number_total             6673
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2704.cif
_cod_data_source_block           I
_cod_database_code               2237418
_cod_database_fobs_code          2237418