A copper(i) bromide organic‒inorganic zwitterionic coordination compound with a new type of core: structure, luminescence properties, and DFT calculations
Berezin, Alexey S.; Artem'ev, Alexander V.; Komarov, Vladislav Y.; Baranov, Andrey Y.; New Journal of Chemistry 44 (2020) 9858–9862; doi:10.1039/D0NJ01835J

data_7059640
_publ_section_title
;
 A copper(i) bromide organic--inorganic zwitterionic coordination compound
 with a new type of core: structure, luminescence properties, and DFT
 calculations
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9858
_journal_page_last               9862
_journal_paper_doi               10.1039/D0NJ01835J
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H15 Br5 Cu2 N3 P'
_chemical_formula_sum            'C15 H15 Br5 Cu2 N3 P'
_chemical_formula_weight         794.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.615(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5473(9)
_cell_length_b                   7.4108(3)
_cell_length_c                   16.1324(8)
_cell_measurement_reflns_used    5959
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.97
_cell_volume                     2176.67(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15694
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.523
_diffrn_reflns_theta_min         2.237
_diffrn_source                   'sealed tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.212
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.7507.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.092
_refine_diff_density_max         2.204
_refine_diff_density_min         -2.806
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
;
 Flack x determined using 2454 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+15.4747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.984
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                5652
_reflns_number_total             6435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01835j2.cif
_cod_data_source_block           cupypbr1s2(orange)_150k
_cod_depositor_comments
;Adding full bibliography for 7059640.cif.

 Adding full bibliography for 7059640.cif.
;
_cod_database_code               7059640
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.425
_shelx_estimated_absorpt_t_min   0.253
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C12B-C11B \\sim C12A-C11A \\sim C22-C21 \\sim C32-C31
 with sigma of 0.02
 N1B-C15B \\sim N1A-C15A \\sim N3-C35 \\sim N2-C25
 with sigma of 0.02
 N1A-C11A \\sim N1B-C11B \\sim N2-C21 \\sim N3-C31
 with sigma of 0.02
 C13B-C12B \\sim C13A-C12A \\sim C23-C22 \\sim C33-C32
 with sigma of 0.02
 C14B-C13B \\sim C14A-C13A \\sim C24-C23 \\sim C34-C33
 with sigma of 0.02
 C15B-C14B \\sim C15A-C14A \\sim C35-C34 \\sim C25-C24
 with sigma of 0.02
3. Restrained planarity
 N1B, C11B, C12B, C13B, C14B, C15B
 with sigma of 0.1
 N1A, C11A, C12A, C13A, C14A, C15A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C11B) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C11A) = Uanis(C11B)
Uanis(C12B) = Uanis(N1A)
Uanis(C14B) = Uanis(C14A)
Uanis(C13B) = Uanis(C15A)
Uanis(N1B) = Uanis(C12A)
Uanis(C15B) = Uanis(C13A)
5. Rigid body (RIGU) restrains
 P1, N1B, C11B, C12B, C13B, C14B, C15B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, N1A, C11A, C12A, C13A, C14A, C15A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(Br4B)=Sof(N1B)=Sof(H1B)=Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=
 Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=1-FVAR(1)
 Sof(Br4A)=Sof(N1A)=Sof(H1A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=FVAR(1)
 Fixed U11: Br4A(0.01853) Br4B(0.01853)
 Fixed U12: Br4A(-0.009892) Br4B(-0.009892)
 Fixed U13: Br4A(0.000443) Br4B(0.000443)
 Fixed U22: Br4A(0.0325) Br4B(0.0325)
 Fixed U23: Br4A(-0.00974) Br4B(-0.00974)
 Fixed U33: Br4A(0.02461) Br4B(0.02461)
7.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33),
 C34(H34), C35(H35), N1A(H1A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 N1B(H1B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B)
;
_shelx_res_checksum              89640
_olex2_submission_special_instructions 'No special instructions were received'