A unique open inorganic‒organic framework with alternate hexa- and penta-coordinate cobalt(ii) sites. Synthesis, crystal structure and magnetic properties of [Co3(C4H4O4)2.5(OH)]n·0.5nH2O
Long, La-Sheng; Chen, Xiao-Ming; Tong, Ming-Liang; Sun, Zi-Guang; Ren, Yan-Ping; Huang, Rong-Bin; Zheng, Lan-Sun; Journal of the Chemical Society, Dalton Transactions  (2001) 2888–; doi:10.1039/b105482c

data_7010922
_publ_section_title
;
 A unique open inorganic--organic framework with alternate hexa- and
 penta-coordinate cobalt(ii) sites. Synthesis, crystal structure and
 magnetic properties of [Co3(C4H4O4)2.5(OH)]n&#x00B7;0.5nH2O
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2888
_journal_paper_doi               10.1039/b105482c
_journal_year                    2001
_chemical_formula_sum            'C10 H12 Co3 O11.5'
_chemical_formula_weight         492.99
_chemical_name_systematic
; 
? 
;
_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                83.10(3)
_cell_angle_beta                 75.86(3)
_cell_angle_gamma                68.69(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7501(18)
_cell_length_b                   9.1116(18)
_cell_length_c                   10.350(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     745.0(3)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens CAD4'
_diffrn_measurement_method       '\w scan'
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3122
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Deep Red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.4812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                2547
_reflns_number_total             2918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105482c.txt
_cod_data_source_block           complex_1
_cod_original_cell_volume        745.1(3)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C10 H12 Co3 O11.50'
_cod_database_code               7010922