Open-Framework Cadmium Succinates with Interpenetrating Frameworks Formed by Tetrahedral [ClCd4O24] and [BrCd4O24] Clusters
Vaidhyanathan, R.; Natarajan, Srinivasan; Rao, C. N. R.; Crystal Growth & Design 3 (2003) 47–; doi:10.1021/cg0200309

data_4505638
_publ_section_title
;
 Open-Framework Cadmium Succinates with Interpenetrating Frameworks Formed
 by Tetrahedral [ClCd4O24] and [BrCd4O24] Clusters
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              47
_journal_paper_doi               10.1021/cg0200309
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C24 H24 Cd5 Cl K0 Na3 O24 Zn0'
_chemical_formula_weight         1363.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.89310(10)
_cell_length_b                   11.89310(10)
_cell_length_c                   11.89310(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1682.23(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3570
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    3.329
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.423018
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.691
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_coef       0.0021(3)
_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_all   1.229
_refine_ls_goodness_of_fit_obs   1.230
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.268
_refine_ls_restrained_S_obs      1.230
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_obs          0.0180
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.2411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0467
_refine_ls_wR_factor_obs         0.0448
_reflns_number_observed          408
_reflns_number_total             415
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg0200309_s1.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.2411P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.2411P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      I23
_cod_original_formula_sum        'C24 H24 Cd5 Cl1 K0 Na3 O24 Zn0'
_cod_database_code               4505638