Pillared, 3D Metal-Organic Frameworks with Rectangular Channels. Synthesis and Characterization of Coordination Polymers Based on Tricadmium Carboxylates
Owen R. Evans; Wenbin Lin; Inorganic Chemistry 39 (2000) 2189–2198; doi:10.1021/ic991360u

data_4320957
_publ_section_title
;
 Pillared, 3D Metal-Organic Frameworks with Rectangular Channels.
 Synthesis and Characterization of Coordination Polymers Based on
 Tricadmium Carboxylates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2189
_journal_page_last               2198
_journal_paper_doi               10.1021/ic991360u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C73 H62 Cd6 Cl N12 O30'
_chemical_formula_weight         2297.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.58
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0382(3)
_cell_length_b                   23.8341(4)
_cell_length_c                   21.7556(3)
_cell_measurement_temperature    298(2)
_cell_volume                     9785.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14783
_diffrn_reflns_theta_full        23.68
_diffrn_reflns_theta_max         23.68
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.384
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4516
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         14783
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+30.9234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                9375
_reflns_number_total             14783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991360u_3.cif
_cod_data_source_block           Compound3
_cod_database_code               4320957