Poly[[aquatris(μ-benzene-1,4-dicarboxylato)tricobalt(II)] methanol monosolvate monohydrate]
Zhou, Hu; Chu, Chao-Xia; Li, Yi-Zhi; Acta Crystallographica Section E 67 (2011) m841–m842; doi:10.1107/S1600536811020009

data_2230804
_publ_section_title
;
 Poly[[aquatris(\m-benzene-1,4-dicarboxylato)tricobalt(II)] methanol
 monosolvate monohydrate]
;
_journal_coeditor_code           NC2230
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m841
_journal_page_last               m842
_journal_paper_doi               10.1107/S1600536811020009
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co3 (C8 H4 O4)3 (H2 O)], C H4 O, H2 O'
_chemical_formula_moiety         'C24 H14 Co3 O13, C H4 O, H2 O'
_chemical_formula_sum            'C25 H20 Co3 O15'
_chemical_formula_weight         737.20
_chemical_name_systematic
;
Poly[[aquatris(\m-benzene-1,4-dicarboxylato)tricobalt(II)] methanol
monosolvate monohydrate]
;
_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                91.842(2)
_cell_angle_beta                 100.9250(10)
_cell_angle_gamma                101.7450(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8456(11)
_cell_length_b                   12.0753(15)
_cell_length_c                   13.0039(16)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.21
_cell_volume                     1482.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11744
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.701
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0508
_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^)+(0.05P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4241
_reflns_number_total             5751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2230.cif
_cod_data_source_block           I
_cod_database_code               2230804
_cod_database_fobs_code          2230804