#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:21:36 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127778.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_7127778
loop_
_publ_author_name
'Lin, Fang'
'Wang, Hao'
'Lin, Haoran'
'Liu, Wei'
'Li, Jing'
_publ_section_title
;
 An antimony based organic-inorganic hybrid coating material with high
 quantum efficiency and thermal quenching effect.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1754
_journal_page_last               1757
_journal_paper_doi               10.1039/d0cc07392j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C36 H51 Br6 N12 O12 Sb'
_chemical_formula_weight         1445.10
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23t6lr
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-22 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.2753(9)
_cell_length_b                   22.2753(9)
_cell_length_c                   8.6405(4)
_cell_measurement_reflns_used    8802
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      54.00
_cell_measurement_theta_min      6.91
_cell_volume                     3712.9(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      225(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9875
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.999
_diffrn_reflns_theta_min         6.913
_exptl_absorpt_coefficient_mu    7.169
_exptl_absorpt_correction_T_max  0.2520
_exptl_absorpt_correction_T_min  0.1154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.317
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0540
_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)+(0.0794P)²+92.0112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1446
_reflns_number_total             1452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07392j2.cif
_cod_data_source_block           20190627zh_znz1856_0m_a
_cod_depositor_comments          'Adding full bibliography for 7127778.cif.'
_cod_database_code               7127778
_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_min   0.359
_shelx_estimated_absorpt_t_max   0.506
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Sb01 Sb 0.666667 0.333333 0.333333 0.0185(3) Uani 1 6 d S T P . .
Br02 Br 0.71410(5) 0.45081(5) 0.15344(11) 0.0459(4) Uani 1 1 d . . . . .
O003 O 0.7938(2) 0.6394(3) 0.2768(5) 0.0311(11) Uani 1 1 d . . . . .
H003 H 0.816980 0.664619 0.203887 0.047 Uiso 0.5 1 calc R U P . .
O004 O 0.7044(3) 0.6132(3) 0.1186(5) 0.0314(11) Uani 1 1 d . . . . .
N005 N 0.7126(3) 0.5775(3) 0.5229(6) 0.0214(11) Uani 1 1 d . . . . .
N006 N 0.7683(3) 0.5655(3) 0.7120(6) 0.0250(12) Uani 1 1 d . . . . .
C007 C 0.7422(3) 0.5424(3) 0.5713(7) 0.0229(13) Uani 1 1 d . . . . .
H007 H 0.744512 0.507224 0.516325 0.027 Uiso 1 1 calc R U . . .
C008 C 0.6794(3) 0.5684(3) 0.3715(7) 0.0233(13) Uani 1 1 d . . . . .
H00A H 0.643600 0.581553 0.380002 0.028 Uiso 1 1 calc R U . . .
H00B H 0.656382 0.519239 0.343215 0.028 Uiso 1 1 calc R U . . .
C009 C 0.7292(3) 0.6105(3) 0.2436(7) 0.0239(13) Uani 1 1 d . . . . .
C00A C 0.7204(3) 0.6255(4) 0.6332(7) 0.0269(14) Uani 1 1 d . . . . .
H00C H 0.704404 0.657316 0.627194 0.032 Uiso 1 1 calc R U . . .
C00B C 0.7558(3) 0.6179(4) 0.7521(7) 0.0289(14) Uani 1 1 d . . . . .
H00D H 0.769188 0.643611 0.844523 0.035 Uiso 1 1 calc R U . . .
C00C C 0.8061(4) 0.5394(5) 0.8053(9) 0.0415(18) Uani 1 1 d . . . . .
H00E H 0.774991 0.491264 0.832523 0.062 Uiso 1 1 calc R U . . .
H00F H 0.823536 0.566775 0.898946 0.062 Uiso 1 1 calc R U . . .
H00G H 0.844673 0.542869 0.745709 0.062 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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.1003 4.6759 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9TC05868K 2020
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
Br02 Sb01 Br02 180.0 18_545 3_665 ?
Br02 Sb01 Br02 88.62(3) 18_545 . ?
Br02 Sb01 Br02 91.38(3) 3_665 . ?
Br02 Sb01 Br02 88.62(3) 18_545 2_655 ?
Br02 Sb01 Br02 91.38(3) 3_665 2_655 ?
Br02 Sb01 Br02 91.38(3) . 2_655 ?
Br02 Sb01 Br02 91.38(3) 18_545 17 ?
Br02 Sb01 Br02 88.62(3) 3_665 17 ?
Br02 Sb01 Br02 88.62(3) . 17 ?
Br02 Sb01 Br02 180.0 2_655 17 ?
Br02 Sb01 Br02 91.38(3) 18_545 16_655 ?
Br02 Sb01 Br02 88.62(3) 3_665 16_655 ?
Br02 Sb01 Br02 180.0 . 16_655 ?
Br02 Sb01 Br02 88.62(3) 2_655 16_655 ?
Br02 Sb01 Br02 91.38(3) 17 16_655 ?
C009 O003 H003 109.5 . . ?
C007 N005 C00A 109.6(5) . . ?
C007 N005 C008 124.7(5) . . ?
C00A N005 C008 125.6(5) . . ?
C007 N006 C00B 108.8(5) . . ?
C007 N006 C00C 124.7(6) . . ?
C00B N006 C00C 126.5(6) . . ?
N005 C007 N006 108.2(5) . . ?
N005 C007 H007 125.9 . . ?
N006 C007 H007 125.9 . . ?
N005 C008 C009 113.8(5) . . ?
N005 C008 H00A 108.8 . . ?
C009 C008 H00A 108.8 . . ?
N005 C008 H00B 108.8 . . ?
C009 C008 H00B 108.8 . . ?
H00A C008 H00B 107.7 . . ?
O004 C009 O003 126.3(6) . . ?
O004 C009 C008 117.7(6) . . ?
O003 C009 C008 116.0(5) . . ?
C00B C00A N005 106.4(6) . . ?
C00B C00A H00C 126.8 . . ?
N005 C00A H00C 126.8 . . ?
C00A C00B N006 107.0(6) . . ?
C00A C00B H00D 126.5 . . ?
N006 C00B H00D 126.5 . . ?
N006 C00C H00E 109.5 . . ?
N006 C00C H00F 109.5 . . ?
H00E C00C H00F 109.5 . . ?
N006 C00C H00G 109.5 . . ?
H00E C00C H00G 109.5 . . ?
H00F C00C H00G 109.5 . . ?
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
Sb01 Br02 2.7594(9) 18_545 ?
Sb01 Br02 2.7595(9) 3_665 ?
Sb01 Br02 2.7596(9) . ?
Sb01 Br02 2.7596(9) 2_655 ?
Sb01 Br02 2.7596(9) 17 ?
Sb01 Br02 2.7597(9) 16_655 ?
O003 C009 1.281(8) . ?
O003 H003 0.8300 . ?
O004 C009 1.228(8) . ?
N005 C007 1.316(8) . ?
N005 C00A 1.378(8) . ?
N005 C008 1.467(8) . ?
N006 C007 1.335(8) . ?
N006 C00B 1.373(9) . ?
N006 C00C 1.480(9) . ?
C007 H007 0.9400 . ?
C008 C009 1.514(9) . ?
C008 H00A 0.9800 . ?
C008 H00B 0.9800 . ?
C00A C00B 1.356(10) . ?
C00A H00C 0.9400 . ?
C00B H00D 0.9400 . ?
C00C H00E 0.9700 . ?
C00C H00F 0.9700 . ?
C00C H00G 0.9700 . ?
