#------------------------------------------------------------------------------
#$Date: 2017-04-04 06:02:19 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194700 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4345570
loop_
_publ_author_name
'Gong, Pifu'
'Luo, Siyang'
'Xiao, Ke'
'Huang, Qian'
'Yang, Yi'
'Huang, Hongwei'
'Wu, Yicheng'
'Chen, Chuangtian'
'Lin, Zheshuai'
_publ_section_title
;
 Structure and Characterization of a Zero-Dimensional Alkali Tin Dihalides
 Compound Cs3Sn3F2Cl7 with the [Sn2F2Cl4](2-) Clusters.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3081
_journal_page_last               3086
_journal_paper_doi               10.1021/acs.inorgchem.7b00036
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'Cl7 Cs3 F2 Sn3'
_chemical_formula_weight         1040.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.2450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5645(4)
_cell_length_b                   14.2057(7)
_cell_length_c                   13.5828(6)
_cell_measurement_reflns_used    5457
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.57
_cell_volume                     1842.54(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11450
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_min         2.076
_exptl_absorpt_coefficient_mu    10.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.753
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0111P)²+1.2649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3047
_reflns_number_total             3357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00036_si_001.cif
_cod_data_source_block           b
_cod_database_code               4345570
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.355
_shelx_estimated_absorpt_t_max   0.476
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
Sn1 Sn 0.61782(3) 0.09452(2) 0.55135(2) 0.02167(6) Uani 1 1 d
Cl1 Cl 0.47163(11) 0.10466(7) 0.70385(7) 0.0393(2) Uani 1 1 d
Cl4 Cl 0.84656(11) 0.02821(7) 0.65938(7) 0.0406(3) Uani 1 1 d
F1 F 0.5904(2) -0.05392(14) 0.54447(15) 0.0327(5) Uani 1 1 d
Sn6 Sn 0.34324(3) 0.44648(2) 0.42873(2) 0.02691(7) Uani 1 1 d
Cl2 Cl 0.44874(11) 0.29068(7) 0.46713(8) 0.0363(2) Uani 1 1 d
Cl5 Cl 0.12224(12) 0.39229(8) 0.52320(9) 0.0492(3) Uani 1 1 d
F2 F 0.4094(2) 0.49727(15) 0.56801(15) 0.0375(5) Uani 1 1 d
Sn2 Sn 0.95247(3) 0.40864(2) 0.71199(2) 0.02550(7) Uani 1 1 d
Cl3 Cl 1.09695(11) 0.27061(7) 0.77458(8) 0.0383(2) Uani 1 1 d
Cl6 Cl 0.77335(12) 0.29424(8) 0.62973(8) 0.0468(3) Uani 1 1 d
Cl7 Cl 0.81209(12) 0.40173(8) 0.86919(8) 0.0453(3) Uani 1 1 d
Cs1 Cs 0.86410(3) 0.64376(2) 0.96093(2) 0.03950(7) Uani 1 1 d
Cs2 Cs 0.43762(3) 0.35876(2) 0.74371(2) 0.03649(7) Uani 1 1 d
Cs3 Cs 0.79805(3) 0.15213(2) 0.87123(2) 0.03812(7) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6540 1.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 Sn1 F1 68.88(8) . 3_656
F1 Sn1 Cl1 91.13(7) . .
F1 Sn1 Cl1 88.72(6) 3_656 .
F1 Sn1 Cl4 76.97(6) . .
F1 Sn1 Cl4 145.84(5) 3_656 .
Cl1 Sn1 Cl4 92.41(3) . .
F1 Sn1 Sn1 36.71(5) . 3_656
F1 Sn1 Sn1 32.16(5) 3_656 3_656
Cl1 Sn1 Sn1 89.83(3) . 3_656
Cl4 Sn1 Sn1 113.68(2) . 3_656
Sn1 Cl4 Sn2 164.13(5) . 2_746
Sn1 F1 Sn1 111.12(8) . 3_656
F2 Sn6 Cl2 91.08(6) . .
F2 Sn6 F2 68.59(10) . 3_666
Cl2 Sn6 F2 84.71(6) . 3_666
F2 Sn6 Cl5 82.59(7) . .
Cl2 Sn6 Cl5 87.99(4) . .
F2 Sn6 Cl5 150.05(5) 3_666 .
F2 Sn6 Sn6 37.75(7) . 3_666
Cl2 Sn6 Sn6 87.12(3) . 3_666
F2 Sn6 Sn6 30.84(5) 3_666 3_666
Cl5 Sn6 Sn6 119.91(3) . 3_666
Sn6 Cl5 Sn2 147.48(5) . 1_455
Sn6 F2 Sn6 111.41(10) . 3_666
Cl3 Sn2 Cl6 89.65(4) . .
Cl3 Sn2 Cl7 89.56(4) . .
Cl6 Sn2 Cl7 88.31(4) . .
Cl3 Sn2 Cl4 85.65(3) . 2_756
Cl6 Sn2 Cl4 170.63(3) . 2_756
Cl7 Sn2 Cl4 83.55(3) . 2_756
Cl3 Sn2 Cl5 85.32(3) . 1_655
Cl6 Sn2 Cl5 87.75(4) . 1_655
Cl7 Sn2 Cl5 173.55(4) . 1_655
Cl4 Sn2 Cl5 99.92(3) 2_756 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 F1 2.126(2) .
Sn1 F1 2.388(2) 3_656
Sn1 Cl1 2.5680(10) .
Sn1 Cl4 2.7319(10) .
Sn1 Sn1 3.7257(5) 3_656
Cl4 Sn2 3.0418(10) 2_746
F1 Sn1 2.388(2) 3_656
Sn6 F2 2.089(2) .
Sn6 Cl2 2.4758(9) .
Sn6 F2 2.495(2) 3_666
Sn6 Cl5 2.6484(12) .
Sn6 Sn6 3.7941(5) 3_666
Cl5 Sn2 3.1204(12) 1_455
F2 Sn6 2.495(2) 3_666
Sn2 Cl3 2.5188(10) .
Sn2 Cl6 2.5705(10) .
Sn2 Cl7 2.5877(11) .
Sn2 Cl4 3.0418(10) 2_756
Sn2 Cl5 3.1204(12) 1_655
