#------------------------------------------------------------------------------
#$Date: 2019-11-22 04:21:22 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/45/7124536.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_7124536
loop_
_publ_author_name
'Lin, Li-Dan'
'Li, Zhong'
'Liu, Jin-Hua'
'Sun, Yan-Qiong'
'Li, Xin-Xiong'
'Zheng, Shou-Tian'
_publ_section_title
;
 New type composite MOFs based on high-valent Sb(V)-based units and
 cuprous-halide clusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC08443F
_journal_year                    2019
_chemical_formula_sum            'C18 H20 Cu I N2 O6 Sb'
_chemical_formula_weight         672.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-10-28 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.822(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.557(3)
_cell_length_b                   26.674(4)
_cell_length_c                   8.0497(12)
_cell_measurement_reflns_used    2206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.66
_cell_volume                     3546.4(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5956
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         1.450
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00013(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0607
_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/[σ²(Fo²)+(0.0916P)²+18.4356P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2344
_reflns_number_total             3146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc08443f2.cif
_cod_data_source_block           1_CCDC2
_cod_original_cell_volume        3546.5(9)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7124536
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sb1 Sb 0.2500 -0.2500 1.5000 0.0501(3) Uani 1 2 d S . P
Cu1 Cu 0.0000 -0.04954(4) 0.5000 0.0416(4) Uani 1 2 d S T P
I1 I 0.11365(5) 0.0000 0.41887(9) 0.0525(3) Uani 1 2 d S T P
N1 N 0.0585(5) -0.0910(2) 0.7172(7) 0.0520(18) Uani 1 1 d . . .
O1 O 0.2977(5) -0.2349(3) 1.3169(10) 0.092(2) Uani 1 1 d . . .
O2 O 0.2226(6) -0.1796(3) 1.5124(9) 0.096(3) Uani 1 1 d . U .
O3 O 0.1462(6) -0.2606(3) 1.3133(9) 0.100(3) Uani 1 1 d . . .
C1 C 0.0677(8) -0.0755(4) 0.8786(12) 0.088(3) Uani 1 1 d . U .
H1A H 0.0474 -0.0441 0.8908 0.105 Uiso 1 1 calc R U .
C2 C 0.1274(6) -0.1654(3) 0.8544(10) 0.065(3) Uani 1 1 d . . .
H2A H 0.1483 -0.1963 0.8382 0.078 Uiso 1 1 calc R U .
C3 C 0.1053(8) -0.1025(4) 1.0303(12) 0.090(3) Uani 1 1 d . U .
H3A H 0.1103 -0.0884 1.1391 0.108 Uiso 1 1 calc R U .
C4 C 0.1357(5) -0.1501(3) 1.0248(9) 0.051(2) Uani 1 1 d . . .
C5 C 0.0892(5) -0.1364(3) 0.7098(9) 0.047(2) Uani 1 1 d . . .
H5A H 0.0844 -0.1492 0.5991 0.057 Uiso 1 1 calc R U .
C6 C 0.1735(6) -0.1819(3) 1.1858(10) 0.056(2) Uani 1 1 d . . .
C7 C 0.1873(8) -0.1533(4) 1.3568(11) 0.084(3) Uani 1 1 d . U .
H7A H 0.2211 -0.1245 1.3574 0.101 Uiso 1 1 calc R U .
H7B H 0.1354 -0.1407 1.3564 0.101 Uiso 1 1 calc R U .
C8 C 0.1241(10) -0.2244(6) 1.1777(19) 0.120(5) Uani 1 1 d . U .
H8A H 0.0708 -0.2122 1.1681 0.144 Uiso 1 1 calc R U .
H8B H 0.1185 -0.2417 1.0681 0.144 Uiso 1 1 calc R U .
C9 C 0.2603(8) -0.1969(5) 1.1885(16) 0.101(4) Uani 1 1 d . U .
H9A H 0.2566 -0.2089 1.0723 0.122 Uiso 1 1 calc R U .
H9B H 0.2944 -0.1673 1.2136 0.122 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O2 Sb1 O2 180.0 7_548 .
O2 Sb1 O3 90.2(3) 7_548 .
O2 Sb1 O3 89.8(3) . .
O2 Sb1 O3 89.8(3) 7_548 7_548
O2 Sb1 O3 90.2(3) . 7_548
O3 Sb1 O3 180.0 . 7_548
O2 Sb1 O1 89.1(4) 7_548 .
O2 Sb1 O1 90.9(4) . .
O3 Sb1 O1 88.7(4) . .
O3 Sb1 O1 91.3(4) 7_548 .
O2 Sb1 O1 90.9(4) 7_548 7_548
O2 Sb1 O1 89.1(4) . 7_548
O3 Sb1 O1 91.3(4) . 7_548
O3 Sb1 O1 88.7(4) 7_548 7_548
O1 Sb1 O1 180.0 . 7_548
N1 Cu1 N1 113.9(4) . 2_556
N1 Cu1 Cu1 123.03(19) . 5_556
N1 Cu1 Cu1 123.04(19) 2_556 5_556
N1 Cu1 I1 106.3(2) . .
N1 Cu1 I1 105.22(19) 2_556 .
Cu1 Cu1 I1 60.13(2) 5_556 .
N1 Cu1 I1 105.22(19) . 5_556
N1 Cu1 I1 106.3(2) 2_556 5_556
Cu1 Cu1 I1 60.13(2) 5_556 5_556
I1 Cu1 I1 120.25(5) . 5_556
Cu1 I1 Cu1 59.75(5) 5_556 .
C1 N1 C5 114.3(7) . .
C1 N1 Cu1 122.3(6) . .
C5 N1 Cu1 123.4(4) . .
C9 O1 Sb1 118.4(7) . .
C7 O2 Sb1 118.9(6) . .
C8 O3 Sb1 115.9(8) . .
N1 C1 C3 124.8(9) . .
C5 C2 C4 122.1(7) . .
C1 C3 C4 121.7(9) . .
C3 C4 C2 112.8(7) . .
C3 C4 C6 123.5(7) . .
C2 C4 C6 123.6(7) . .
N1 C5 C2 124.2(6) . .
C8 C6 C4 109.1(9) . .
C8 C6 C7 110.5(10) . .
C4 C6 C7 112.8(7) . .
C8 C6 C9 111.9(10) . .
C4 C6 C9 107.4(7) . .
C7 C6 C9 105.1(9) . .
O2 C7 C6 116.8(9) . .
O3 C8 C6 120.7(11) . .
O1 C9 C6 113.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 O2 1.950(7) 7_548
Sb1 O2 1.950(7) .
Sb1 O3 1.950(8) .
Sb1 O3 1.950(8) 7_548
Sb1 O1 1.968(8) .
Sb1 O1 1.968(8) 7_548
Cu1 N1 2.029(6) .
Cu1 N1 2.029(6) 2_556
Cu1 Cu1 2.643(2) 5_556
Cu1 I1 2.6528(9) .
Cu1 I1 2.6529(9) 5_556
I1 Cu1 2.6528(9) 5_556
N1 C1 1.320(11) .
N1 C5 1.336(9) .
O1 C9 1.437(12) .
O2 C7 1.385(11) .
O3 C8 1.410(13) .
C1 C3 1.378(13) .
C2 C5 1.368(10) .
C2 C4 1.390(10) .
C3 C4 1.384(12) .
C4 C6 1.502(10) .
C6 C8 1.415(16) .
C6 C7 1.519(12) .
C6 C9 1.568(15) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.194 896.7 175.5
2 0.000 0.500 -0.072 896.7 175.5
