Poly[hexaaqua(μ~9~-cyclohexane-1,2,3,4,5,6-hexacarboxylato)trimanganese(II)]
Sun, Weixuan; Zang, Hu; Quan, Chengshi; Acta Crystallographica Section E 69 (2013) m384–; doi:10.1107/S1600536813015626

data_2238138
_publ_section_title
;
 Poly[hexaaqua(\m~9~-cyclohexane-1,2,3,4,5,6-hexacarboxylato)trimanganese(II)]
;
_journal_coeditor_code           BX2441
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m384
_journal_paper_doi               10.1107/S1600536813015626
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mn3 (C12 H6 O12) (H2 O)6]'
_chemical_formula_moiety         'C12 H18 Mn3 O18'
_chemical_formula_sum            'C12 H18 Mn3 O18'
_chemical_formula_weight         615.09
_chemical_name_systematic
Poly[hexaaqua(\m~9~-cyclohexane-1,2,3,4,5,6-hexacarboxylato)trimanganese(II)]
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.5432(4)
_cell_length_b                   14.5432(4)
_cell_length_c                   14.9445(10)
_cell_measurement_reflns_used    11080
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      0.998
_cell_volume                     2737.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5063
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.7251
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1854
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1200
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0259P)^2^+11.1009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                1098
_reflns_number_total             1200
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2441.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2238138
_cod_database_fobs_code          2238138