#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:27:15 +0300 (Tue, 05 May 2020) $
#$Revision: 251651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703800.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_7703800
loop_
_publ_author_name
'Sorg, Jens R.'
'Schneider, Tilman'
'Wohlfarth, Luise'
'Schäfer, Thomas C'
'Sedykh, Alexander'
'Müller-Buschbaum, Klaus'
_publ_section_title
;
 Sb- and Bi-based coordination polymers with N-donor ligands with and
 without lone-pair effects and their photoluminescence properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4904
_journal_page_last               4913
_journal_paper_doi               10.1039/d0dt00265h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C10 H8 I3 N2 Sb'
_chemical_formula_sum            'C10 H8 I3 N2 Sb'
_chemical_formula_weight         658.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                117.035(3)
_cell_angle_beta                 90.144(3)
_cell_angle_gamma                95.474(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6243(5)
_cell_length_b                   9.9837(7)
_cell_length_c                   10.7548(7)
_cell_measurement_reflns_used    5251
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.114
_cell_measurement_theta_min      2.304
_cell_volume                     724.89(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3201
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.143
_diffrn_reflns_theta_min         2.129
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.269
_exptl_absorpt_correction_T_max  0.430168
_exptl_absorpt_correction_T_min  0.294294
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 80982 reflections, Rint = 0.0514
 (49999 with I > 3sig(I), Rint = 0.0464)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.018
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0182
_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)+(0.0247P)²+0.4900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3095
_reflns_number_total             3201
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00265h2.cif
_cod_data_source_block           twin_0t
_cod_depositor_comments
'Adding full bibliography for 7703794--7703809.cif.'
_cod_database_code               7703800
_shelx_shelxl_version_number     2018/3
_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_max   0.533
_shelx_estimated_absorpt_t_min   0.463
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6938(5)
 0.3062(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C5(H5), C7(H7), C1(H1), C10(H10), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.21825(3) 0.44123(3) 0.08310(2) 0.01120(6) Uani 1 1 d . . . . .
I3 I 0.26053(3) 0.64168(3) 0.51757(2) 0.01326(6) Uani 1 1 d . . . . .
Sb1 Sb 0.44553(3) 0.40267(3) 0.26362(2) 0.00850(6) Uani 1 1 d . . . . .
I2 I 0.63955(3) 0.21030(3) 0.03371(2) 0.01412(6) Uani 1 1 d . . . . .
N1 N 0.6346(4) 0.6189(4) 0.2824(3) 0.0106(6) Uani 1 1 d . . . . .
N2 N 1.2284(4) 1.1892(3) 0.2522(3) 0.0120(6) Uani 1 1 d . . . . .
C8 C 0.9936(4) 0.9705(4) 0.2766(4) 0.0099(7) Uani 1 1 d . . . . .
C2 C 0.9302(5) 0.7337(4) 0.3008(4) 0.0121(7) Uani 1 1 d . . . . .
H2 H 1.053071 0.730919 0.312464 0.015 Uiso 1 1 calc R . . . .
C4 C 0.6868(4) 0.8575(4) 0.2782(4) 0.0105(7) Uani 1 1 d . . . . .
H4 H 0.640299 0.939870 0.272995 0.013 Uiso 1 1 calc R . . . .
C3 C 0.8694(4) 0.8537(4) 0.2879(4) 0.0098(7) Uani 1 1 d . . . . .
C9 C 1.1615(5) 1.0133(4) 0.3443(4) 0.0127(7) Uani 1 1 d . . . . .
H9 H 1.198866 0.967803 0.399135 0.015 Uiso 1 1 calc R . . . .
C5 C 0.5750(4) 0.7378(4) 0.2765(4) 0.0119(7) Uani 1 1 d . . . . .
H5 H 0.451185 0.740661 0.270850 0.014 Uiso 1 1 calc R . . . .
C7 C 0.9489(5) 1.0391(4) 0.1961(4) 0.0130(7) Uani 1 1 d . . . . .
H7 H 0.836497 1.012026 0.147884 0.016 Uiso 1 1 calc R . . . .
C1 C 0.8104(4) 0.6179(4) 0.2964(4) 0.0123(7) Uani 1 1 d . . . . .
H1 H 0.853388 0.535261 0.303435 0.015 Uiso 1 1 calc R . . . .
C10 C 1.2717(5) 1.1227(4) 0.3300(4) 0.0145(8) Uani 1 1 d . . . . .
H10 H 1.384400 1.152550 0.377880 0.017 Uiso 1 1 calc R . . . .
C6 C 1.0675(5) 1.1472(5) 0.1859(4) 0.0146(8) Uani 1 1 d . . . . .
H6 H 1.034466 1.193193 0.130293 0.018 Uiso 1 1 calc R . . . .
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'
I I -0.4742 1.8119 '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'
Sb Sb -0.5866 1.5461 '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
_geom_angle_publ_flag
I1 Sb1 I3 89.086(10) . . ?
I1 Sb1 I2 91.004(11) . . ?
I2 Sb1 I3 174.032(11) . . ?
N1 Sb1 I1 88.94(7) . . ?
N1 Sb1 I3 84.51(7) . . ?
N1 Sb1 I2 89.52(7) . . ?
N1 Sb1 N2 175.51(10) . 1_445 ?
N2 Sb1 I1 88.97(7) 1_445 . ?
N2 Sb1 I3 91.48(7) 1_445 . ?
N2 Sb1 I2 94.49(7) 1_445 . ?
C5 N1 Sb1 123.5(2) . . ?
C5 N1 C1 118.6(3) . . ?
C1 N1 Sb1 117.9(2) . . ?
C10 N2 Sb1 116.4(2) . 1_665 ?
C10 N2 C6 117.7(3) . . ?
C6 N2 Sb1 125.5(2) . 1_665 ?
C9 C8 C3 121.3(3) . . ?
C7 C8 C3 121.0(3) . . ?
C7 C8 C9 117.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.5(3) . . ?
C2 C3 C8 121.0(3) . . ?
C2 C3 C4 118.4(3) . . ?
C4 C3 C8 120.5(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
N2 C10 C9 123.6(3) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N2 C6 C7 122.1(4) . . ?
N2 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Sb1 2.7767(3) . ?
I3 Sb1 3.1432(4) . ?
Sb1 I2 2.8695(4) . ?
Sb1 N1 2.406(3) . ?
Sb1 N2 2.527(3) 1_445 ?
N1 C5 1.338(5) . ?
N1 C1 1.350(4) . ?
N2 C10 1.339(5) . ?
N2 C6 1.347(5) . ?
C8 C3 1.480(5) . ?
C8 C9 1.400(5) . ?
C8 C7 1.384(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C2 C1 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.401(5) . ?
C4 C5 1.393(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.385(5) . ?
C1 H1 0.9500 . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6938(5)
2 0.3062(5)
