A Porous 4-Fold-Interpenetrated Chiral Framework Exhibiting Vapochromism, Single-Crystal-to-Single-Crystal Solvent Exchange, Gas Sorption, and a Poisoning Effect
Ming-Hua Zeng; Yan-Xi Tan; Yan-Ping He; Zheng Yin; Qing Chen; Mohamedally Kurmoo; Inorganic Chemistry 52 (2013) 2353–2360; doi:10.1021/ic301857h

data_4333971
_publ_contact_author_address
'No.15, Yucai Road, GuangXi Normal University, Guilin, China'
_publ_contact_author_email       ZMH@MAILBOX.GXNU.EDU.CN
_publ_contact_author_name        'Ming-Hua Zeng'
_publ_section_title
;
 A Porous 4-Fold-Interpenetrated Chiral Framework Exhibiting Vapochromism,
 Single-Crystal-to-Single-Crystal Solvent Exchange, Gas Sorption, and a
 Poisoning Effect
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2353
_journal_page_last               2360
_journal_paper_doi               10.1021/ic301857h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C29 H16 Co N2 O6.5'
_chemical_formula_weight         555.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.6904(17)
_cell_length_b                   22.6904(17)
_cell_length_c                   12.695(2)
_cell_measurement_temperature    173(2)
_cell_volume                     6536.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30993
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.8956
_exptl_absorpt_correction_T_min  0.8582
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0779
_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^)+(0.1328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2260
_reflns_number_gt                4193
_reflns_number_total             6522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301857h_si_001_4.cif
_cod_data_source_block           1.2.5EtOH
_cod_original_cell_volume        6536.2(12)
_cod_original_formula_sum        'C29 H16 Co N2 O6.50'
_cod_database_code               4333971