#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:09:42 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248042.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_7248042
loop_
_publ_author_name
'Manurkar, Nagesh'
'Su, Hao'
'Arshad, Faiza'
'Li, Zhongkui'
'Li, Hui'
_publ_section_title
;
 Construction of MOF-74 analogues through pre-installation of functional
 ligands: efficient directional functionalization and properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1540
_journal_page_last               1549
_journal_paper_doi               10.1039/D4CE00008K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C9 H6 Br Cu N O3, 0.056(O)'
_chemical_formula_sum            'C9 H6 Br Cu N O3.056'
_chemical_formula_weight         320.491
_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'
_symmetry_Int_Tables_number      148
_audit_creation_date             2023-08-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-08-23 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   26.8602(6)
_cell_length_b                   26.8602(6)
_cell_length_c                   7.2007(5)
_cell_measurement_reflns_used    3215
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      2.63
_cell_volume                     4499.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20814
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.0472
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    6.163
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'metallic whiteish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_description       block
_exptl_crystal_F_000             2802.560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.5505
_refine_diff_density_min         -1.1734
_refine_diff_density_rms         0.1401
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             7.7539
_refine_ls_goodness_of_fit_ref   1.0462
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0462
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+31.5927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_gt                1457
_reflns_number_total             1773
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00008k2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7248040--7248042.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7248042
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O5(0.05556)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -x+1/3,-y+2/3,-z+2/3
11 y+1/3,-x+y+2/3,-z+2/3
12 x-y+1/3,x+2/3,-z+2/3
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -x+2/3,-y+1/3,-z+1/3
17 y+2/3,-x+y+1/3,-z+1/3
18 x-y+2/3,x+1/3,-z+1/3
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br1 Br 0.01062(2) 0.88959(3) 0.61255(9) 0.0505(2) Uani 1.000000 1 . . .
Cu1 Cu 0.22232(2) 0.87736(2) 1.24141(7) 0.02012(18) Uani 1.000000 1 . . .
O1 O 0.14015(12) 0.84559(12) 1.2146(4) 0.0217(7) Uani 1.000000 1 . . .
O2 O 0.30409(13) 0.90495(15) 1.2494(4) 0.0307(8) Uani 1.000000 1 . . .
O3 O 0.38470(14) 0.94783(16) 1.0881(5) 0.0369(9) Uani 1.000000 1 . . .
N1 N 0.23821(15) 0.90686(15) 0.9910(5) 0.0194(8) Uani 1.000000 1 . . .
C1 C 0.11045(19) 0.89468(19) 0.7720(7) 0.0259(10) Uani 1.000000 1 . . .
H1 H 0.12781(19) 0.91003(19) 0.6583(7) 0.0311(12) Uiso 1.000000 1 R . .
C2 C 0.0548(2) 0.8808(2) 0.8016(7) 0.0307(11) Uani 1.000000 1 . . .
C3 C 0.0287(2) 0.8587(2) 0.9717(7) 0.0361(13) Uani 1.000000 1 . . .
H3 H -0.0086(2) 0.8511(2) 0.9930(7) 0.0433(15) Uiso 1.000000 1 R . .
C4 C 0.0579(2) 0.8482(2) 1.1087(7) 0.0308(11) Uani 1.000000 1 . . .
H4 H 0.0397(2) 0.8332(2) 1.2216(7) 0.0370(13) Uiso 1.000000 1 R . .
C5 C 0.11399(19) 0.85940(18) 1.0827(6) 0.0201(9) Uani 1.000000 1 . . .
C6 C 0.14199(19) 0.88586(18) 0.9134(6) 0.0206(9) Uani 1.000000 1 . . .
C7 C 0.20170(19) 0.90616(19) 0.8727(6) 0.0230(10) Uani 1.000000 1 . . .
H7 H 0.21477(19) 0.91963(19) 0.7534(6) 0.0276(12) Uiso 1.000000 1 R . .
C8 C 0.29841(19) 0.9297(2) 0.9371(6) 0.0268(11) Uani 1.000000 1 . . .
H8a H 0.30064(19) 0.9072(2) 0.8356(6) 0.0322(13) Uiso 1.000000 1 R . .
H8b H 0.31451(19) 0.9691(2) 0.8949(6) 0.0322(13) Uiso 1.000000 1 R . .
C9 C 0.33236(19) 0.92764(19) 1.1006(6) 0.0242(10) Uani 1.000000 1 . . .
O5 O 0.0 0.0 0.0 0.125(18) Uiso 0.333360 6 S T P
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O2 Cu1 O1 174.89(14) . . ?
O2 Cu1 O1 101.92(13) . 10_567 ?
O3 Cu1 O1 91.70(13) 15_465 . ?
O3 Cu1 O1 92.36(13) 15_465 10_567 ?
O3 Cu1 O2 93.21(14) 15_465 . ?
N1 Cu1 O1 93.27(14) . . ?
N1 Cu1 O1 160.04(14) . 10_567 ?
N1 Cu1 O2 83.99(14) . . ?
N1 Cu1 O3 106.46(14) . 15_465 ?
C5 O1 Cu1 126.0(3) . . ?
C5 O1 Cu1 133.2(3) . 10_567 ?
C9 O2 Cu1 116.6(3) . . ?
C9 O3 Cu1 137.0(3) . 8_664 ?
C7 N1 Cu1 126.8(3) . . ?
C8 N1 Cu1 113.0(3) . . ?
C8 N1 C7 120.1(4) . . ?
C2 C1 H1 119.8(3) . . ?
C6 C1 H1 119.8(3) . . ?
C6 C1 C2 120.4(4) . . ?
C1 C2 Br1 121.5(4) . . ?
C3 C2 Br1 118.1(4) . . ?
C3 C2 C1 120.4(4) . . ?
H3 C3 C2 119.9(3) . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9(3) . . ?
H4 C4 C3 119.1(3) . . ?
C5 C4 C3 121.7(4) . . ?
C5 C4 H4 119.1(3) . . ?
C4 C5 O1 120.3(4) . . ?
C6 C5 O1 121.8(4) . . ?
C6 C5 C4 117.9(4) . . ?
C5 C6 C1 119.2(4) . . ?
C7 C6 C1 115.8(4) . . ?
C7 C6 C5 125.0(4) . . ?
C6 C7 N1 124.3(4) . . ?
H7 C7 N1 117.8(3) . . ?
H7 C7 C6 117.8(2) . . ?
H8a C8 N1 109.7(2) . . ?
H8b C8 N1 109.7(2) . . ?
H8b C8 H8a 108.2 . . ?
C9 C8 N1 109.8(4) . . ?
C9 C8 H8a 109.7(3) . . ?
C9 C8 H8b 109.7(3) . . ?
O3 C9 O2 123.1(4) . . ?
C8 C9 O2 116.5(4) . . ?
C8 C9 O3 120.3(4) . . ?
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
Br1 C2 1.897(5) . ?
Cu1 Cu1 3.0355(10) 10_567 ?
Cu1 O1 2.004(3) 10_567 ?
Cu1 O1 1.937(3) . ?
Cu1 O2 1.936(3) . ?
Cu1 O3 2.236(3) 15_465 ?
Cu1 N1 1.930(3) . ?
O1 C5 1.340(5) . ?
O2 C9 1.278(5) . ?
O3 C9 1.231(5) . ?
N1 C7 1.292(6) . ?
N1 C8 1.466(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.364(7) . ?
C1 C6 1.418(6) . ?
C2 C3 1.389(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(6) . ?
C5 C6 1.422(6) . ?
C6 C7 1.442(6) . ?
C7 H7 0.9300 . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.508(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C2 C1 C6 -177.8(3) . . . . ?
Br1 C2 C3 C4 175.8(4) . . . . ?
Cu1 O1 C5 C4 22.2(4) 10_567 . . . ?
Cu1 O1 C5 C4 -159.8(4) . . . . ?
Cu1 O1 C5 C6 19.9(4) . . . . ?
Cu1 O1 C5 C6 -158.1(4) 10_567 . . . ?
Cu1 O2 C9 O3 178.6(3) . . . . ?
Cu1 O2 C9 C8 -0.4(4) . . . . ?
Cu1 O3 C9 O2 -157.7(5) 8_664 . . . ?
Cu1 O3 C9 C8 21.2(5) 8_664 . . . ?
Cu1 N1 C7 C6 4.2(4) . . . . ?
Cu1 N1 C8 C9 -4.2(3) . . . . ?
O1 C5 C4 C3 -176.1(5) . . . . ?
O1 C5 C6 C1 174.3(4) . . . . ?
O1 C5 C6 C7 -7.0(5) . . . . ?
O2 C9 C8 N1 3.0(4) . . . . ?
O3 C9 C8 N1 -176.0(5) . . . . ?
N1 C7 C6 C1 173.0(5) . . . . ?
N1 C7 C6 C5 -5.8(6) . . . . ?
C1 C2 C3 C4 -3.0(6) . . . . ?
C1 C6 C5 C4 -6.0(5) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 4.1(6) . . . . ?
C4 C5 C6 C7 172.7(4) . . . . ?
