#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:50:24 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570928.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_1570928
loop_
_publ_author_name
'Hassan, Nahid'
'Nagaraja, Suneetha'
'Saha, Sauvik'
'Tarafder, Kartick'
'Ballav, Nirmalya'
_publ_section_title
;
 Excitonic cuprophilic interactions in one-dimensional hybrid
 organic-inorganic crystals.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              4075
_journal_page_last               4085
_journal_paper_doi               10.1039/d3sc06255d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C4 H12 Br3 Cu2 N'
_chemical_formula_weight         440.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-02 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.359(3)
_cell_length_b                   6.5479(11)
_cell_length_c                   9.5918(17)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.46
_cell_volume                     1027.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19735
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         2.490
_exptl_absorpt_coefficient_mu    15.741
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_description       niddle
_exptl_crystal_F_000             824
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.0149(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0241
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1325
_reflns_number_total             1392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06255d4.cif
_cod_data_source_block           Q1_a
_cod_depositor_comments
'Adding full bibliography for 1570928--1570929.cif.'
_cod_original_cell_volume        1027.5(3)
_cod_database_code               1570928
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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_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
Br1 Br 0.45759(2) 0.750000 0.63059(3) 0.00889(17) Uani 1 2 d S T P . .
Cu1 Cu 0.42516(2) 0.49878(5) 0.43192(4) 0.01655(18) Uani 1 1 d . . . . .
N1 N 0.6468(2) 0.750000 1.0272(3) 0.0106(6) Uani 1 2 d S T P . .
C2 C 0.6545(2) 0.9352(5) 1.1172(3) 0.0205(6) Uani 1 1 d . . . . .
H00D H 0.706501 0.933575 1.163641 0.031 Uiso 1 1 calc R U . . .
H00E H 0.611527 0.935530 1.185349 0.031 Uiso 1 1 calc R U . . .
H00F H 0.650457 1.055604 1.060511 0.031 Uiso 1 1 calc R U . . .
Br2 Br 0.39680(3) 0.750000 0.24955(4) 0.01346(18) Uani 1 2 d S T P . .
Br3 Br 0.32552(2) 0.250000 0.50566(4) 0.01302(18) Uani 1 2 d S T P . .
C3 C 0.5657(2) 0.750000 0.9569(4) 0.0166(8) Uani 1 2 d S T P . .
H00A H 0.555200 0.882763 0.918399 0.025 Uiso 0.5 1 calc R U P . .
H00B H 0.523902 0.716943 1.023514 0.025 Uiso 0.5 1 calc R U P . .
H00C H 0.565576 0.650294 0.883550 0.025 Uiso 0.5 1 calc R U P . .
C4 C 0.7123(3) 0.750000 0.9189(4) 0.0192(9) Uani 1 2 d S T P . .
H00G H 0.701857 0.856566 0.852554 0.029 Uiso 0.5 1 calc R U P . .
H00H H 0.712935 0.620475 0.872045 0.029 Uiso 0.5 1 calc R U P . .
H00I H 0.764356 0.772959 0.962516 0.029 Uiso 0.5 1 calc R U P . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
Cu1 Br1 Cu1 79.49(2) 7_575 . ?
Cu1 Br1 Cu1 65.080(16) 7_575 3_656 ?
Cu1 Br1 Cu1 112.574(16) . 3_656 ?
Cu1 Br1 Cu1 112.575(16) 7_575 5_666 ?
Cu1 Br1 Cu1 65.080(16) . 5_666 ?
Cu1 Br1 Cu1 78.05(2) 3_656 5_666 ?
Br3 Cu1 Br2 122.42(2) . . ?
Br3 Cu1 Br1 110.747(19) . . ?
Br2 Cu1 Br1 97.981(19) . . ?
Br3 Cu1 Br1 98.269(19) . 5_666 ?
Br2 Cu1 Br1 113.477(18) . 5_666 ?
Br1 Cu1 Br1 114.920(16) . 5_666 ?
Br3 Cu1 Cu1 117.55(2) . 5_666 ?
Br2 Cu1 Cu1 120.00(2) . 5_666 ?
Br1 Cu1 Cu1 57.709(14) . 5_666 ?
Br1 Cu1 Cu1 57.212(17) 5_666 5_666 ?
C3 N1 C4 109.0(3) . . ?
C3 N1 C2 109.7(2) . 7_575 ?
C4 N1 C2 110.0(2) . 7_575 ?
C3 N1 C2 109.7(2) . . ?
C4 N1 C2 110.0(2) . . ?
C2 N1 C2 108.6(3) 7_575 . ?
N1 C2 H00D 109.5 . . ?
N1 C2 H00E 109.5 . . ?
H00D C2 H00E 109.5 . . ?
N1 C2 H00F 109.5 . . ?
H00D C2 H00F 109.5 . . ?
H00E C2 H00F 109.5 . . ?
Cu1 Br2 Cu1 84.54(2) . 7_575 ?
Cu1 Br3 Cu1 85.03(2) 7_565 . ?
N1 C3 H00A 109.5 . . ?
N1 C3 H00B 109.5 . . ?
H00A C3 H00B 109.5 . . ?
N1 C3 H00C 109.5 . . ?
H00A C3 H00C 109.5 . . ?
H00B C3 H00C 109.5 . . ?
N1 C3 H00A 109.5(5) . 7_575 ?
H00A C3 H00A 129.8 . 7_575 ?
H00B C3 H00A 85.7 . 7_575 ?
H00C C3 H00A 26.1 . 7_575 ?
N1 C3 H00B 109.5(5) . 7_575 ?
H00A C3 H00B 85.7 . 7_575 ?
H00B C3 H00B 26.1 . 7_575 ?
H00C C3 H00B 129.8 . 7_575 ?
H00A C3 H00B 109.5 7_575 7_575 ?
N1 C3 H00C 109.5(9) . 7_575 ?
H00A C3 H00C 26.1 . 7_575 ?
H00B C3 H00C 129.8 . 7_575 ?
H00C C3 H00C 85.7 . 7_575 ?
H00A C3 H00C 109.5 7_575 7_575 ?
H00B C3 H00C 109.5 7_575 7_575 ?
N1 C4 H00G 109.5 . . ?
N1 C4 H00H 109.5 . . ?
H00G C4 H00H 109.5 . . ?
N1 C4 H00I 109.5 . . ?
H00G C4 H00I 109.5 . . ?
H00H C4 H00I 109.5 . . ?
N1 C4 H00G 109.5(13) . 7_575 ?
H00G C4 H00G 93.2 . 7_575 ?
H00H C4 H00G 18.0 . 7_575 ?
H00I C4 H00G 124.1 . 7_575 ?
N1 C4 H00H 109.5(9) . 7_575 ?
H00G C4 H00H 18.0 . 7_575 ?
H00H C4 H00H 124.1 . 7_575 ?
H00I C4 H00H 93.2 . 7_575 ?
H00G C4 H00H 109.5 7_575 7_575 ?
N1 C4 H00I 109.5(5) . 7_575 ?
H00G C4 H00I 124.1 . 7_575 ?
H00H C4 H00I 93.2 . 7_575 ?
H00I C4 H00I 18.0 . 7_575 ?
H00G C4 H00I 109.5 7_575 7_575 ?
H00H C4 H00I 109.5 7_575 7_575 ?
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 Cu1 2.5727(5) 7_575 ?
Br1 Cu1 2.5727(5) . ?
Br1 Cu1 2.5870(5) 3_656 ?
Br1 Cu1 2.5870(5) 5_666 ?
Cu1 Br3 2.4105(5) . ?
Cu1 Br2 2.4456(5) . ?
Cu1 Cu1 2.7753(8) 5_666 ?
N1 C3 1.489(5) . ?
N1 C4 1.492(5) . ?
N1 C2 1.494(3) 7_575 ?
N1 C2 1.494(3) . ?
C2 H00D 0.9600 . ?
C2 H00E 0.9600 . ?
C2 H00F 0.9600 . ?
C3 H00A 0.9600 . ?
C3 H00B 0.9600 . ?
C3 H00C 0.9600 . ?
C3 H00A 0.96(2) 7_575 ?
C3 H00B 0.960(19) 7_575 ?
C3 H00C 0.96(4) 7_575 ?
C4 H00G 0.9600 . ?
C4 H00H 0.9600 . ?
C4 H00I 0.9600 . ?
C4 H00G 0.96(6) 7_575 ?
C4 H00H 0.96(4) 7_575 ?
C4 H00I 0.96(2) 7_575 ?
