Insight into systematic formation of hexafluorosilicate during crystallization via self-assembly in a glass vessel
Kim, Dongwon; Han, Jihun; Jung, Ok-Sang; Lee, Young-A.; RSC Advances 12 (2022) 25118–25122; doi:10.1039/D2RA04270C

data_7245442
_publ_section_title
;
 Insight into systematic formation of hexafluorosilicate during
 crystallization via self-assembly in a glass vessel
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              25118
_journal_page_last               25122
_journal_paper_doi               10.1039/D2RA04270C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety
'C54 H42 F6 N6 O12 Si Zn, 2(C2 H4 O0.50), 1.29(C H2 Cl2), 0.71(C H2 Cl), 0.71(Cl)'
_chemical_formula_sum            'C60 H54 Cl4 F6 N6 O13 Si Zn'
_chemical_formula_weight         1416.35
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-08-19 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7131(15)
_cell_length_b                   20.7131(15)
_cell_length_c                   15.8554(12)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.54
_cell_volume                     6802.5(9)
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_collection       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            100116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         1.284
_diffrn_source                   'Ius Microfocus'
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6691
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1447P)^2^+6.9920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4532
_reflns_number_total             6691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04270c2.cif
_cod_data_source_block           ZnBF4_L2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        6802.5(11)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7245442
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              9644