Three-Dimensional Porous Cd(II) Coordination Polymer with Large One-Dimensional hexagonal Channels: High Pressure CH4 and H2 Adsorption Studies
Manish K. Sharma; Irena Senkovska; Stefan Kaskel; Parimal K. Bharadwaj; Inorganic Chemistry 50 (2011) 539–544; doi:10.1021/ic101412p

data_4324207
_publ_section_title
;
 Three-Dimensional Porous Cd(II) Coordination Polymer with Large
 One-Dimensional hexagonal Channels: High Pressure CH4 and H2 Adsorption
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              539
_journal_page_last               544
_journal_paper_doi               10.1021/ic101412p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H14 Cd N2 O10'
_chemical_formula_sum            'C24 H14 Cd N2 O10'
_chemical_formula_weight         602.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                90.000
_cell_angle_beta                 106.999(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   25.107(5)
_cell_length_b                   15.411(5)
_cell_length_c                   7.544(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.64
_cell_volume                     2791(2)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9025
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.8849
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       triangular
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.14(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4333
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0903P)^2^+17.9481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                3513
_reflns_number_total             4333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101412p_si_002.cif
_cod_data_source_block           Compound1
_cod_database_code               4324207