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_4320956
_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            'C37 H35 Cd3 Cl N6 O17'
_chemical_formula_weight         1208.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                91.6690(10)
_cell_angle_beta                 96.8500(10)
_cell_angle_gamma                117.9450(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0495(2)
_cell_length_b                   12.2773(2)
_cell_length_c                   19.1028(4)
_cell_measurement_temperature    198(2)
_cell_volume                     2466.97(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.838
_diffrn_measured_fraction_theta_max 0.838
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14153
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.405
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_refine_diff_density_max         2.863
_refine_diff_density_min         -2.931
_refine_diff_density_rms         0.360
_refine_ls_extinction_coef       0.0012(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.835
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         10162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.835
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.460
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2799
_refine_ls_wR_factor_ref         0.3078
_reflns_number_gt                7326
_reflns_number_total             10162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991360u_2.cif
_cod_data_source_block           Compound2
_cod_database_code               4320956