#------------------------------------------------------------------------------
#$Date: 2022-02-15 01:54:55 +0200 (Tue, 15 Feb 2022) $
#$Revision: 272955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709479.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_7709479
loop_
_publ_author_name
'Li, Gang-Mei'
'Liang, Zhen-Gang'
'Xue, Zhenzhen'
'Han, Song-De'
'Pan, Jie'
'Wang, Guo-Ming'
_publ_section_title
;
 Inserting protonated phenanthroline derivatives to interchain voids of
 anionic halometallate units to generate hybrid materials with tunable
 photochromic performance
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00190J
_journal_year                    2022
_chemical_formula_moiety         'C12 H12 Bi Cl4 N3 O'
_chemical_formula_sum            'C12 H12 Bi Cl4 N3 O'
_chemical_formula_weight         565.01
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-12-13 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                93.110(6)
_cell_angle_beta                 104.131(5)
_cell_angle_gamma                109.667(7)
_cell_formula_units_Z            2
_cell_length_a                   7.2209(4)
_cell_length_b                   10.1824(9)
_cell_length_c                   12.1346(8)
_cell_measurement_reflns_used    3584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7660
_cell_measurement_theta_min      2.1330
_cell_volume                     805.60(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8052
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         2.148
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    11.598
_exptl_absorpt_correction_T_max  0.098
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.264
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2836
_refine_ls_number_restraints     364
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0877P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2214
_reflns_number_total             2836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00190j2.cif
_cod_data_source_block           4_auto_sq
_cod_database_code               7709479
_shelx_shelxl_version_number     2016/6
_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.
;
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
Bi00 Bi 0.76061(6) 0.08035(5) 0.94036(4) 0.0447(2) Uani 1 1 d . . . . .
Cl00 Cl 0.5531(4) 0.1936(3) 1.0474(3) 0.0464(7) Uani 1 1 d . . . . .
Cl1 Cl 0.9747(4) -0.0484(3) 0.8435(3) 0.0476(7) Uani 1 1 d . . . . .
Cl2 Cl 1.0047(5) 0.3236(4) 0.9383(3) 0.0551(8) Uani 1 1 d . . . . .
Cl3 Cl 0.5315(6) 0.0691(4) 0.7441(3) 0.0672(10) Uani 1 1 d . . . . .
N1 N 0.0543(12) 0.3151(12) 0.4506(8) 0.071(2) Uani 1 1 d D U . . .
H1 H 0.019025 0.239071 0.483449 0.085 Uiso 0.5 1 calc R U P . .
N2 N 0.2475(13) 0.3208(11) 0.6727(8) 0.071(2) Uani 1 1 d D U . . .
H2 H 0.149506 0.242838 0.633483 0.085 Uiso 0.5 1 calc R U P . .
N3 N 0.494(2) 0.8041(18) 0.4906(16) 0.121(5) Uani 1 1 d . U . . .
H3A H 0.399574 0.847199 0.463676 0.146 Uiso 1 1 d R U . . .
H3B H 0.599718 0.874758 0.545367 0.146 Uiso 1 1 d R U . . .
C1 C -0.0382(18) 0.3185(15) 0.3382(9) 0.068(3) Uani 1 1 d D U . . .
H1A H -0.143973 0.234227 0.296057 0.082 Uiso 1 1 calc R U . . .
C2 C 0.0088(17) 0.4336(12) 0.2810(13) 0.070(3) Uani 1 1 d D U . . .
H2A H -0.060754 0.429713 0.202846 0.084 Uiso 1 1 calc R U . . .
C3 C 0.1618(15) 0.5538(14) 0.3437(9) 0.064(3) Uani 1 1 d D U . . .
H3 H 0.199682 0.635810 0.308091 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2619(14) 0.5592(12) 0.4565(9) 0.064(2) Uani 1 1 d D U . . .
C5 C 0.2066(11) 0.4399(10) 0.5080(8) 0.062(2) Uani 1 1 d D U . . .
C6 C 0.3038(12) 0.4405(11) 0.6219(8) 0.064(2) Uani 1 1 d D U . . .
C7 C 0.4580(13) 0.5603(12) 0.6864(9) 0.067(2) Uani 1 1 d D U . . .
C8 C 0.521(2) 0.6829(17) 0.6410(12) 0.094(3) Uani 1 1 d D U . . .
H8 H 0.629592 0.765705 0.683601 0.113 Uiso 1 1 calc R U . . .
C9 C 0.414(3) 0.6762(18) 0.5282(13) 0.096(3) Uani 1 1 d D U . . .
C10 C 0.5585(18) 0.5649(16) 0.8002(10) 0.075(3) Uani 1 1 d D U . . .
H10 H 0.664421 0.648944 0.842794 0.089 Uiso 1 1 calc R U . . .
C11 C 0.5015(17) 0.4455(14) 0.8499(13) 0.078(3) Uani 1 1 d D U . . .
H11 H 0.567797 0.445706 0.927851 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3478(16) 0.3254(16) 0.7864(9) 0.078(3) Uani 1 1 d D U . . .
H12 H 0.309308 0.243116 0.821587 0.093 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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
Cl2 Bi00 Cl3 93.23(12) . . ?
Cl2 Bi00 Cl00 89.96(10) . . ?
Cl3 Bi00 Cl00 92.98(10) . . ?
Cl2 Bi00 Cl1 92.75(10) . . ?
Cl3 Bi00 Cl1 90.26(11) . . ?
Cl00 Bi00 Cl1 175.65(9) . . ?
Cl2 Bi00 Cl1 92.89(10) . 2_757 ?
Cl3 Bi00 Cl1 170.88(11) . 2_757 ?
Cl00 Bi00 Cl1 93.78(8) . 2_757 ?
Cl1 Bi00 Cl1 82.69(9) . 2_757 ?
Cl2 Bi00 Cl00 174.17(9) . 2_657 ?
Cl3 Bi00 Cl00 86.51(12) . 2_657 ?
Cl00 Bi00 Cl00 84.24(9) . 2_657 ?
Cl1 Bi00 Cl00 93.08(9) . 2_657 ?
Cl1 Bi00 Cl00 88.09(9) 2_757 2_657 ?
Bi00 Cl00 Bi00 95.76(9) . 2_657 ?
Bi00 Cl1 Bi00 97.31(9) . 2_757 ?
C1 N1 C5 114.9(11) . . ?
C6 N2 C12 118.9(11) . . ?
N1 C1 C2 125.8(14) . . ?
C3 C2 C1 115.9(14) . . ?
C2 C3 C4 121.9(13) . . ?
C3 C4 C5 118.9(11) . . ?
C3 C4 C9 126.4(12) . . ?
C5 C4 C9 114.7(12) . . ?
N1 C5 C4 122.6(10) . . ?
N1 C5 C6 116.5(10) . . ?
C4 C5 C6 120.8(10) . . ?
C7 C6 N2 118.7(10) . . ?
C7 C6 C5 120.8(10) . . ?
N2 C6 C5 120.5(10) . . ?
C8 C7 C6 121.6(12) . . ?
C8 C7 C10 116.0(12) . . ?
C6 C7 C10 122.5(12) . . ?
C7 C8 C9 114.6(15) . . ?
C8 C9 C4 127.3(16) . . ?
C8 C9 N3 109.6(14) . . ?
C4 C9 N3 122.8(14) . . ?
C11 C10 C7 118.4(14) . . ?
C10 C11 C12 119.6(15) . . ?
C11 C12 N2 122.0(14) . . ?
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
Bi00 Cl2 2.517(4) . ?
Bi00 Cl3 2.518(3) . ?
Bi00 Cl00 2.686(3) . ?
Bi00 Cl1 2.753(3) . ?
Bi00 Cl1 2.950(3) 2_757 ?
Bi00 Cl00 2.981(3) 2_657 ?
N1 C1 1.372(7) . ?
N1 C5 1.378(7) . ?
N2 C6 1.379(7) . ?
N2 C12 1.382(7) . ?
N3 C9 1.39(2) . ?
C1 C2 1.381(7) . ?
C2 C3 1.370(8) . ?
C3 C4 1.371(7) . ?
C4 C5 1.379(7) . ?
C4 C9 1.388(7) . ?
C5 C6 1.388(7) . ?
C6 C7 1.377(7) . ?
C7 C8 1.373(8) . ?
C7 C10 1.384(7) . ?
C8 C9 1.382(8) . ?
C10 C11 1.370(8) . ?
C11 C12 1.374(8) . ?
