<i>catena</i>-Poly[[[aquabis(4-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')manganese(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>']4,4'-bipyridine solvate]
De-Yun Ma; Guo-Hua Deng; Acta Crystallographica Section E 63 (2007) m1772–m1772; doi:10.1107/S1600536807025305

data_2213673
_publ_contact_author_address
;
College of Chemistry, South China University of Technology,
Guang Zhou 510640
P.R. China
;
_publ_contact_author_email       ghdeng@126.com
_publ_contact_author_fax         '86 020 87112906'
_publ_contact_author_name        'Guo-Hua Deng'
_publ_contact_author_phone       '86 020 87236747'
_publ_section_title
;<i>catena</i>-Poly[[[aquabis(4-chlorobenzoato-\k^2^<i>O</i>,<i>O</i>')manganese(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']4,4'-bipyridine
 solvate]
;
_journal_coeditor_code           BH2104
_journal_date_accepted           2007-05-24
_journal_date_recd_electronic    2007-05-08
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1772
_journal_page_last               m1772
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807025305
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mn (C7 H4 Cl O2)2 (C10 H8 N2) (H2 O)], C10 H8 N2'
_chemical_formula_moiety         'C24 H18 Cl2 Mn N2 O5, C10 H8 N2'
_chemical_formula_sum            'C34 H26 Cl2 Mn N4 O5'
_chemical_formula_weight         696.43
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aquabis(4-chlorobenzoato-\
\k^2^<i>O</i>,<i>O</i>')manganese(II)]-\m-4,4'-bipyridine-\
\k^2^<i>N</i>:<i>N</i>'] 4,4'-bipyridine solvate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 102.369(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6900(3)
_cell_length_b                   6.1510(2)
_cell_length_c                   22.5184(6)
_cell_measurement_reflns_used    2376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.16
_cell_volume                     1581.61(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16828
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.8942
_exptl_absorpt_correction_T_min  0.8573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0451P)^2^+1.3366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                2373
_reflns_number_total             3115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2213673
_cod_database_fobs_code          2213673