Modular construction of 3D coordination frameworks incorporating SiF62− links: Accessing the significance of [M(pyrazole)4{SiF6}] synthon
Ponomarova, Vira V.; Komarchuk, Vasiliy V.; Boldog, Ishtvan; Krautscheid, Harald; Domasevitch, Konstantin V.; CrystEngComm 15 (2013) 8280–; doi:10.1039/c3ce41238e

data_7211108
_publ_section_title
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 Modular construction of 3D coordination frameworks incorporating
 SiF62&#x2212; links: Accessing the significance of [M(pyrazole)4{SiF6}]
 synthon
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_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              8280
_journal_paper_doi               10.1039/c3ce41238e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C44 H60 Cd2 Cl4 F6 N18 S2 Si'
_chemical_formula_weight         1413.91
_chemical_name_systematic
;
bis-Thiocyanato-mu-Hexafluorosilicato-tetrakis
(3,3',5,5'-Tetramethyl-4,4'-bipyrazole)dicadmium(II),
Solvate with 2 Dichloromethane
;
_space_group_IT_number           84
_space_group_name_Hall           '-P 4c'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      84
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/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            8
_cell_length_a                   19.5220(8)
_cell_length_b                   19.5220(8)
_cell_length_c                   33.791(3)
_cell_measurement_reflns_used    38193
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      4.09
_cell_volume                     12878.0(14)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.700.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
'Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            38193
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_correction_T_min  0.8002
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5712
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.539
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         11058
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1188P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                9336
_reflns_number_total             11058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41238e.txt
_cod_data_source_block           (3)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        12878.0(16)
_cod_database_code               7211108