#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/09/4500918.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_4500918
loop_
_publ_author_name
'Lü, Jian'
'Han, Li-Wei'
'Lin, Jing-Xiang'
'Cao, Rong'
_publ_section_title
;
 Supramolecular Organic Frameworks of Brominated Bisphenol Derivatives
 with Organoamines
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3551
_journal_paper_doi               10.1021/cg200520w
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C38 H46 Br8 N6 O4'
_chemical_formula_weight         1290.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.318(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1305(4)
_cell_length_b                   12.3277(3)
_cell_length_c                   15.7747(5)
_cell_measurement_reflns_used    5173
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.41
_cell_volume                     2263.94(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.1627
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11309
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.130
_exptl_absorpt_correction_T_max  0.240
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                1939
_reflns_number_total             5173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200520w_si_002.cif
_cod_data_source_block           TBBPF_PZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2263.94(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4500918
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N -0.5673(5) 0.0867(5) 0.4310(3) 0.121(2) Uani 1 1 d .
H1A H -0.5663 0.1080 0.4871 0.145 Uiso 1 1 calc R
H1B H -0.4988 0.0527 0.4340 0.145 Uiso 1 1 calc R
N2 N -0.7893(5) 0.1622(4) 0.3317(4) 0.0626(17) Uani 1 1 d .
H2 H -0.793(4) 0.154(3) 0.288(2) 0.017(16) Uiso 1 1 d .
N3 N 0.0325(4) -0.0678(4) 0.0770(3) 0.0407(11) Uani 1 1 d D
Br1 Br -0.67035(5) -0.15147(4) 0.17695(4) 0.06602(19) Uani 1 1 d .
Br2 Br -0.74374(6) 0.30005(4) 0.12070(4) 0.0802(2) Uani 1 1 d .
Br3 Br -0.12232(5) 0.08496(4) 0.42418(3) 0.0669(2) Uani 1 1 d .
Br4 Br -0.00186(5) 0.36352(5) 0.18208(4) 0.0693(2) Uani 1 1 d .
O1 O -0.7937(3) 0.0673(2) 0.16733(19) 0.0462(9) Uani 1 1 d .
O2 O 0.0194(3) 0.2503(2) 0.35537(19) 0.0489(9) Uani 1 1 d .
C1 C -0.6967(4) 0.0757(4) 0.1468(3) 0.0378(12) Uani 1 1 d .
C2 C -0.6232(4) -0.0129(4) 0.1481(3) 0.0374(13) Uani 1 1 d .
C3 C -0.5196(4) -0.0043(4) 0.1288(3) 0.0416(13) Uani 1 1 d .
H3B H -0.4735 -0.0671 0.1313 0.050 Uiso 1 1 calc R
C4 C -0.4818(4) 0.0940(4) 0.1061(3) 0.0351(12) Uani 1 1 d .
C5 C -0.5501(4) 0.1841(4) 0.1051(3) 0.0431(13) Uani 1 1 d .
H5A H -0.5257 0.2533 0.0908 0.052 Uiso 1 1 calc R
C6 C -0.6528(4) 0.1737(4) 0.1246(3) 0.0382(13) Uani 1 1 d .
C7 C -0.0705(4) 0.2174(4) 0.2940(3) 0.0378(12) Uani 1 1 d .
C8 C -0.1506(4) 0.1400(3) 0.3067(3) 0.0364(12) Uani 1 1 d .
C9 C -0.2449(4) 0.1041(3) 0.2423(3) 0.0371(12) Uani 1 1 d .
H9A H -0.2932 0.0501 0.2558 0.044 Uiso 1 1 calc R
C10 C -0.2696(4) 0.1463(4) 0.1578(3) 0.0310(11) Uani 1 1 d .
C11 C -0.1968(4) 0.2253(3) 0.1410(3) 0.0357(12) Uani 1 1 d .
H11A H -0.2132 0.2577 0.0842 0.043 Uiso 1 1 calc R
C12 C -0.1013(4) 0.2568(3) 0.2061(3) 0.0388(13) Uani 1 1 d .
C13 C -0.3691(4) 0.1043(4) 0.0840(3) 0.0472(14) Uani 1 1 d .
H13A H -0.3803 0.1535 0.0327 0.057 Uiso 1 1 calc R
H13B H -0.3480 0.0321 0.0658 0.057 Uiso 1 1 calc R
C14 C -0.6630(9) 0.0116(5) 0.3958(5) 0.144(4) Uani 1 1 d .
H14A H -0.6556 -0.0517 0.4356 0.173 Uiso 1 1 calc R
H14B H -0.6608 -0.0150 0.3370 0.173 Uiso 1 1 calc R
C15 C -0.7739(6) 0.0676(6) 0.3879(5) 0.104(2) Uani 1 1 d .
H15A H -0.8378 0.0162 0.3637 0.124 Uiso 1 1 calc R
H15B H -0.7773 0.0897 0.4474 0.124 Uiso 1 1 calc R
C16 C -0.6932(6) 0.2361(4) 0.3638(3) 0.0736(18) Uani 1 1 d .
H16A H -0.6951 0.2660 0.4216 0.088 Uiso 1 1 calc R
H16B H -0.7006 0.2972 0.3219 0.088 Uiso 1 1 calc R
C17 C -0.5811(6) 0.1802(6) 0.3738(4) 0.092(2) Uani 1 1 d .
H17A H -0.5760 0.1571 0.3150 0.111 Uiso 1 1 calc R
H17B H -0.5178 0.2319 0.3984 0.111 Uiso 1 1 calc R
C18 C -0.0694(4) 0.0042(3) 0.0603(3) 0.0411(13) Uani 1 1 d .
H18A H -0.0801 0.0287 0.1172 0.049 Uiso 1 1 calc R
H18B H -0.1389 -0.0364 0.0279 0.049 Uiso 1 1 calc R
C19 C 0.0537(4) -0.1015(3) -0.0066(3) 0.0446(13) Uani 1 1 d .
H19A H -0.0118 -0.1454 -0.0412 0.053 Uiso 1 1 calc R
H19B H 0.1235 -0.1473 0.0062 0.053 Uiso 1 1 calc R
H3A H 0.016(4) -0.130(2) 0.105(3) 0.08(2) Uiso 1 1 d D
H3C H 0.086(3) -0.022(3) 0.113(3) 0.08(2) Uiso 1 1 d D
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_3
C17 N1 C14 109.1(5) .
C16 N2 C15 109.8(5) .
C19 N3 C18 110.9(4) .
O1 C1 C6 124.0(5) .
O1 C1 C2 123.0(5) .
C6 C1 C2 112.9(4) .
C3 C2 C1 123.4(5) .
C3 C2 Br1 118.5(4) .
C1 C2 Br1 118.1(4) .
C4 C3 C2 121.1(5) .
C3 C4 C5 117.9(4) .
C3 C4 C13 121.6(5) .
C5 C4 C13 120.5(5) .
C6 C5 C4 120.0(4) .
C5 C6 C1 124.7(4) .
C5 C6 Br2 118.2(4) .
C1 C6 Br2 117.2(4) .
O2 C7 C8 124.7(5) .
O2 C7 C12 123.8(5) .
C8 C7 C12 111.5(4) .
C9 C8 C7 125.1(4) .
C9 C8 Br3 119.2(4) .
C7 C8 Br3 115.7(4) .
C8 C9 C10 120.1(4) .
C9 C10 C11 118.1(4) .
C9 C10 C13 121.5(4) .
C11 C10 C13 120.3(4) .
C12 C11 C10 120.2(4) .
C11 C12 C7 124.9(4) .
C11 C12 Br4 119.9(4) .
C7 C12 Br4 115.2(4) .
C4 C13 C10 115.4(4) .
N1 C14 C15 109.9(6) .
N2 C15 C14 112.6(6) .
N2 C16 C17 111.4(5) .
N1 C17 C16 112.1(5) .
N3 C18 C19 110.2(4) 3
N3 C19 C18 111.0(4) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C17 1.444(6) .
N1 C14 1.466(8) .
N2 C16 1.454(7) .
N2 C15 1.445(8) .
N3 C19 1.473(5) .
N3 C18 1.484(5) .
Br1 C2 1.897(4) .
Br2 C6 1.900(4) .
Br3 C8 1.912(4) .
Br4 C12 1.895(4) .
O1 C1 1.309(5) .
O2 C7 1.303(5) .
C1 C6 1.404(6) .
C1 C2 1.406(6) .
C2 C3 1.378(6) .
C3 C4 1.377(6) .
C4 C5 1.383(5) .
C4 C13 1.509(6) .
C5 C6 1.372(6) .
C7 C8 1.415(6) .
C7 C12 1.416(6) .
C8 C9 1.372(5) .
C9 C10 1.383(5) .
C10 C11 1.389(5) .
C10 C13 1.514(5) .
C11 C12 1.370(6) .
C14 C15 1.486(9) .
C16 C17 1.492(7) .
C18 C19 1.510(5) 3
C19 C18 1.510(5) 3
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144550
