Tin based organic-inorganic hybrid semiconductors with reversible phase transition and dielectric anomaly.
You, Xiuli; Yao, Jiaojiao; Wei, Zhenhong; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7252–7257; doi:10.1039/d0dt01401j

data_7704321
_publ_section_title
;
 Tin based organic-inorganic hybrid semiconductors with reversible phase
 transition and dielectric anomaly.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7252
_journal_page_last               7257
_journal_paper_doi               10.1039/d0dt01401j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '2(C8 H11 F N), Cl6 Sn'
_chemical_formula_sum            'C16 H22 Cl6 F2 N2 Sn'
_chemical_formula_weight         611.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc23s5x0
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-10-16 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.294(2)
_cell_angle_beta                 93.386(3)
_cell_angle_gamma                111.595(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1559(2)
_cell_length_b                   8.1399(2)
_cell_length_c                   10.8356(3)
_cell_measurement_reflns_used    7031
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9680
_cell_measurement_theta_min      3.0510
_cell_volume                     584.53(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.563
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.979
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                1983
_reflns_number_total             2061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt01401j2.cif
_cod_data_source_block           t_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 

 Adding full bibliography for 7704320--7704321.cif.
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_cod_database_code               7704321