Pentaaqua-1κ^2^<i>O</i>,2κ^3^<i>O</i>-bis(2,2'-bipyridine)-1κ^2^<i>N</i>,<i>N</i>';2κ^2^<i>N</i>,<i>N</i>'-μ-biphenyl-2,2'-dicarboxylato-1:2κ^2^<i>O</i>:<i>O</i>'-biphenyl-2,2'-dicarboxylato-1κ<i>O</i>-dimanganese(II) tetrahydrate
Du, Lin; Fang, Rui-Bing; Zhao, Qi-Hua; Acta Crystallographica Section E 63 (2007) m1439–m1441; doi:10.1107/S1600536807019058

data_2213584
_publ_section_title
;Pentaaqua-1\k^2^<i>O</i>,2\k^3^<i>O</i>-bis(2,2'-bipyridine)-1\k^2^<i>N</i>,<i>N</i>';2\k^2^<i>N</i>,<i>N</i>'-\m-biphenyl-2,2'-dicarboxylato-1:2\k^2^<i>O</i>:<i>O</i>'-biphenyl-2,2'-dicarboxylato-1\k<i>O</i>-dimanganese(II)
 tetrahydrate
;
_journal_coeditor_code           SU2011
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1439
_journal_page_last               m1441
_journal_paper_doi               10.1107/S1600536807019058
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mn2 (C14 H8 O4)2 (C10 H8 N2)2 (H2 O)5], 4H2 O'
_chemical_formula_moiety         'C48 H42 Mn2 N4 O13, 4(H2 O)'
_chemical_formula_sum            'C48 H50 Mn2 N4 O17'
_chemical_formula_weight         1064.80
_chemical_name_systematic
;
Pentaaqua-1\k^2^O,2\k^3^O-bis(2,2'-bipyridine)-1\k^2^N,N';2\k^2^N,N'-\m-
biphenyl-2,2'-dicarboxylato-1:2\k^2^O:O'-biphenyl-2,2'-dicarboxylato-1\kO-
dimanganese(II) tetrahydrate
;
_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                79.50(2)
_cell_angle_beta                 75.92(2)
_cell_angle_gamma                86.08(2)
_cell_formula_units_Z            2
_cell_length_a                   10.014(3)
_cell_length_b                   13.167(5)
_cell_length_c                   20.051(6)
_cell_measurement_reflns_used    6185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      1.57
_cell_volume                     2520.6(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.1310
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16503
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.0739
_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^)+(0.0794P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                5019
_reflns_number_total             11306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2011.cif
_cod_data_source_block           I
_cod_database_code               2213584
_cod_database_fobs_code          2213584