Characterization, adsorption properties, metal ion-exchange and crystal-to-crystal transformation of Cd3[(Cd4Cl)3(BTT)8(H2O)12]2 framework, where BTT3− = 1,3,5-benzenetristetrazolate
Liao, Ju-Hsiou; Chen, Wan-Ting; Tsai, Cherng-Shiaw; Wang, Chih-Chieh; CrystEngComm 15 (2013) 3377–; doi:10.1039/c3ce27063g

data_7209742
_publ_section_title
;
 Characterization, adsorption properties, metal ion-exchange and
 crystal-to-crystal transformation of Cd3[(Cd4Cl)3(BTT)8(H2O)12]2
 framework, where BTT3&#x2212; = 1,3,5-benzenetristetrazolate
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3377
_journal_paper_doi               10.1039/c3ce27063g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C1.5 H0.5 Cl0.13 N2 Ni0.31 O0.25'
_chemical_formula_weight         73.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   18.6483(3)
_cell_length_b                   18.6483(3)
_cell_length_c                   18.6483(3)
_cell_measurement_reflns_used    924
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.529
_cell_measurement_theta_min      -23.529
_cell_volume                     6485.12(18)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40409
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.8941
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunky
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.749
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.0008(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_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0675
_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^)+(0.1464P)^2^+5.3616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                1440
_reflns_number_total             1653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27063g.txt
_cod_data_source_block           3Ni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C1.50 H0.50 Cl0.13 N2 Ni0.31 O0.25'
_cod_database_code               7209742