<i>cyclo</i>-Tetrakis(μ-naphthalene-1,8-dicarboxylato)tetrakis[diaqua(2,2'-bipyridine)manganese(II)] tetrahydrate
Chen, Ling; Acta Crystallographica Section E 66 (2010) m1705–; doi:10.1107/S1600536810049433

data_2228466
_publ_section_title
;
 <i>cyclo</i>-Tetrakis(\m-naphthalene-1,8-dicarboxylato)tetrakis[diaqua(2,2'-bipyridine)manganese(II)]
 tetrahydrate
;
_journal_coeditor_code           LH5168
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1705
_journal_paper_doi               10.1107/S1600536810049433
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn4 (C12 H6 O4)4 (C10 H8 N2)4 (H2 O)8], 4H2 O'
_chemical_formula_moiety         'C88 H72 Mn4 N8 O24, 4(H2 O) '
_chemical_formula_sum            'C88 H80 Mn4 N8 O28'
_chemical_formula_weight         1917.36
_chemical_name_systematic
;
<i>cyclo</i>-Tetrakis(\m-naphthalene-1,8-dicarboxylato)tetrakis[diaqua(2,2'-
bipyridine)manganese(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                77.760(2)
_cell_angle_beta                 74.198(2)
_cell_angle_gamma                76.009(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3323(3)
_cell_length_b                   14.3847(4)
_cell_length_c                   15.4299(5)
_cell_measurement_reflns_used    5948
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      1.48
_cell_volume                     2114.77(11)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32295
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9641
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                6196
_reflns_number_total             9641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5168.cif
_cod_data_source_block           I
_cod_database_code               2228466
_cod_database_fobs_code          2228466