#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:02:02 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717050.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_7717050
loop_
_publ_author_name
'Lin, Na'
'Li, Yun-Xia'
'Liu, Yu'
'Sun, Kai-Qi'
'Zhang, Hong-Yan'
'Lei, Xiao-Wu'
'Chen, Zhi-Wei'
_publ_section_title
;
 Broadband blue light emissions of one-dimensional hybrid Cu(I) halides
 with ultrahigh anti -water stability.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16577
_journal_page_last               16584
_journal_paper_doi               10.1039/d4dt02072c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '0.5(C8 N2), 0.5(Br4 Cu2)'
_chemical_formula_sum            'C4 Br2 Cu N'
_chemical_formula_weight         285.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_creation_date             2024-06-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-02 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.275(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.848(4)
_cell_length_b                   6.7421(19)
_cell_length_c                   9.389(3)
_cell_measurement_reflns_used    2375
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.54
_cell_volume                     749.2(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4263
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         2.538
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.478
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.457
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.0066(8)
_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   1.123
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0383
_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)+(0.0477P)²+6.9696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                833
_reflns_number_total             922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02072c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7717050--7717052.cif.'
_cod_database_code               7717050
_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_max   0.346
_shelx_estimated_absorpt_t_min   0.295
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
N1 N 0.8752(5) -1.000000 0.8831(7) 0.0187(11) Uani 1 2 d S T P . .
C1 C 0.8544(7) -1.000000 0.7063(9) 0.0349(18) Uani 1 2 d S T P . .
C2 C 0.7609(6) -1.000000 0.8682(10) 0.0299(16) Uani 1 2 d S T P . .
C3 C 0.9392(4) -1.1822(7) 0.9793(6) 0.0235(10) Uani 1 1 d . . . . .
Br1 Br 0.64941(6) -1.500000 0.67394(9) 0.0291(3) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 -1.24536(16) 0.500000 0.0374(3) Uani 1 2 d S T P . .
Br2 Br 0.45560(6) -1.000000 0.65759(9) 0.0259(3) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
C2 N1 C1 107.5(6) . . ?
C3 N1 C1 111.8(3) 6_535 . ?
C3 N1 C1 111.8(3) . . ?
C3 N1 C2 108.4(3) 6_535 . ?
C3 N1 C2 108.4(3) . . ?
C3 N1 C3 108.9(5) . 6_535 ?
N1 C3 C3 112.4(3) . 2_757 ?
Cu1 Br1 Cu1 85.58(5) 5_626 . ?
Br1 Cu1 Br1 94.42(5) 5_626 . ?
Br2 Cu1 Br1 115.94(3) . . ?
Br2 Cu1 Br1 115.94(3) 5_636 5_626 ?
Br2 Cu1 Br1 117.49(3) . 5_626 ?
Br2 Cu1 Br1 117.49(3) 5_636 . ?
Br2 Cu1 Br2 97.13(5) 5_636 . ?
Cu1 Br2 Cu1 82.87(5) . 5_636 ?
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
N1 C1 1.530(9) . ?
N1 C2 1.515(9) . ?
N1 C3 1.510(6) . ?
N1 C3 1.510(6) 6_535 ?
C3 C3 1.520(9) 2_757 ?
Br1 Cu1 2.5272(10) 5_626 ?
Br1 Cu1 2.5273(10) . ?
Cu1 Br2 2.4996(10) 5_636 ?
Cu1 Br2 2.4997(10) . ?
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
C1 N1 C3 C3 69.2(6) . . . 2_757 ?
C2 N1 C3 C3 -172.5(5) . . . 2_757 ?
C3 N1 C3 C3 -54.7(7) 6_535 . . 2_757 ?
