Reversible Single-Crystal-to-Single-Crystal Transformation and Highly Selective Adsorption Property of Three-Dimensional Cobalt(II) Frameworks
Zhi Su; Min Chen; Taka-aki Okamura; Man-Sheng Chen; Shui-Sheng Chen; Wei-Yin Sun; Inorganic Chemistry 50 (2011) 985–991; doi:10.1021/ic101618n

data_4324332
_publ_section_title
;
 Reversible Single-Crystal-to-Single-Crystal Transformation and Highly
 Selective Adsorption Property of Three-Dimensional Cobalt(II) Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              985
_journal_page_last               991
_journal_paper_doi               10.1021/ic101618n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C36 H28 Co3 N8 O16'
_chemical_formula_sum            'C36 H28 Co3 N8 O16'
_chemical_formula_weight         1005.45
_chemical_name_systematic
; 
[Co3(OH2)2(G1)(btec)]-2(H2O)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2010-04-15
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.672(13)
_cell_angle_beta                 73.974(17)
_cell_angle_gamma                88.701(17)
_cell_formula_units_Z            1
_cell_length_a                   8.550(4)
_cell_length_b                   10.077(3)
_cell_length_c                   11.255(4)
_cell_measurement_reflns_used    8072
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     909.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_source
;
 MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8656
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       block
_exptl_crystal_F_000             509
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4138
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0480P)^2^+0.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                3861
_reflns_number_total             4138
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic101618n_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        909.8(6)
_cod_database_code               4324332