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_7211110
_publ_section_title
;
 Modular construction of 3D coordination frameworks incorporating
 SiF62&#x2212; links: Accessing the significance of [M(pyrazole)4{SiF6}]
 synthon
;
_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_moiety         '(C20 H28 Cd F6 N8 Si), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C21.5 H31 Cd Cl3 F6 N8 Si'
_chemical_formula_weight         762.38
_chemical_name_systematic
;
mu-Hexafluorosilicato-bis(3,3',5,5'-Tetramethyl-4,4'-bipyrazole)
cadmium(II), Solvate with 1.5 Dichloromethane
;
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 91.161(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8930(12)
_cell_length_b                   11.8892(11)
_cell_length_c                   16.7929(12)
_cell_measurement_reflns_used    9366
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      3.22
_cell_volume                     3172.5(4)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9366
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.8348
_exptl_absorpt_correction_T_min  0.8033
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0320P)^2^+8.8386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                3579
_reflns_number_total             3741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41238e.txt
_cod_data_source_block           (5)
_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 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C21.50 H31 Cd Cl3 F6 N8 Si'
_cod_database_code               7211110