Solvent influences structural variation from a 3D 4-fold interpenetrated framework to a 2D layer-type porous coordination polymer: Structure analysis and highly selective gas adsorption properties
Liu, Bo; Miao, Hui; Pang, Ling-Yan; Hou, Lei; Wang, Yao-Yu; Shi, Qi-Zhen; CrystEngComm 14 (2012) 2954–; doi:10.1039/c2ce06372g

data_7207566
_publ_section_title
;
 Solvent influences structural variation from a 3D 4-fold interpenetrated
 framework to a 2D layer-type porous coordination polymer: Structure
 analysis and highly selective gas adsorption properties
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2954
_journal_paper_doi               10.1039/c2ce06372g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C18 H13 Co N2 O5'
_chemical_formula_weight         396.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 103.584(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1622(15)
_cell_length_b                   7.2427(8)
_cell_length_c                   17.7408(19)
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.492
_cell_measurement_theta_min      2.823
_cell_volume                     1643.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8007
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.8466
_exptl_absorpt_correction_T_min  0.8216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0449P)^2^+1.0322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2499
_reflns_number_total             2928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06372g.txt
_cod_data_source_block           Complex_1
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        C18H13CoN2O5
_cod_database_code               7207566