#------------------------------------------------------------------------------
#$Date: 2023-01-04 04:13:08 +0200 (Wed, 04 Jan 2023) $
#$Revision: 280092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246076.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_7246076
loop_
_publ_author_name
'Cáceres-Vásquez, Joaquín'
'Jara, Danilo H.'
'Costamagna, Juan'
'Martínez-Gómez, Fabián'
'Silva, Carlos P.'
'Lemus, Luis'
'Freire, Eleonora'
'Baggio, Ricardo'
'Vera, Cristian'
'Guerrero, Juan'
_publ_section_title
;
 Effect of non-covalent self-dimerization on the spectroscopic and
 electrochemical properties of mixed Cu(i) complexes
;
_journal_issue                   2
_journal_name_full               'RSC Advances'
_journal_page_first              825
_journal_page_last               838
_journal_paper_doi               10.1039/D2RA05341A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C31 H27 Br Cu N2 P'
_chemical_formula_sum            'C31 H27 Br Cu N2 P'
_chemical_formula_weight         601.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-06-28 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.101(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.1246(18)
_cell_length_b                   9.3360(3)
_cell_length_c                   20.2331(9)
_cell_measurement_reflns_used    4654
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.664
_cell_measurement_theta_min      3.766
_cell_volume                     5632.3(6)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16074
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.548
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Oxford Diffraction, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       fragments
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.7
_exptl_transmission_factor_min   0.682
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5530
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0291P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2806
_reflns_number_total             5530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05341a2.cif
_cod_data_source_block           4
_cod_original_cell_volume        5632.3(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246076
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
Cu1 Cu 0.39797(2) 0.12073(5) 0.46323(2) 0.04818(14) Uani 1 1 d . U . . .
Br2 Br 0.40573(2) 0.24875(4) 0.36606(2) 0.05999(13) Uani 1 1 d . U . . .
P1 P 0.34099(3) 0.17825(10) 0.47901(4) 0.0398(2) Uani 1 1 d . U . . .
N1 N 0.40610(10) -0.0969(3) 0.44718(15) 0.0494(7) Uani 1 1 d . U . . .
N2 N 0.46230(9) 0.0825(3) 0.55454(14) 0.0467(7) Uani 1 1 d . U . . .
C11 C 0.28947(10) 0.0939(4) 0.40741(16) 0.0417(8) Uani 1 1 d . U . . .
C21 C 0.28154(13) 0.0943(5) 0.33239(18) 0.0708(12) Uani 1 1 d . U . . .
H21 H 0.3016 0.1386 0.3203 0.085 Uiso 1 1 calc R U . . .
C31 C 0.24349(14) 0.0279(5) 0.2768(2) 0.0873(14) Uani 1 1 d . U . . .
H31 H 0.2378 0.0305 0.2270 0.105 Uiso 1 1 calc R U . . .
C41 C 0.21412(14) -0.0410(5) 0.2932(2) 0.0809(13) Uani 1 1 d . U . . .
H41 H 0.1894 -0.0883 0.2553 0.097 Uiso 1 1 calc R U . . .
C51 C 0.22120(13) -0.0400(4) 0.3654(2) 0.0665(11) Uani 1 1 d . U . . .
H51 H 0.2008 -0.0845 0.3767 0.080 Uiso 1 1 calc R U . . .
C61 C 0.25860(11) 0.0271(4) 0.42195(19) 0.0500(9) Uani 1 1 d . U . . .
H61 H 0.2630 0.0269 0.4711 0.060 Uiso 1 1 calc R U . . .
C12 C 0.34501(10) 0.1188(4) 0.56858(15) 0.0396(7) Uani 1 1 d . U . . .
C22 C 0.36698(12) -0.0085(4) 0.59926(18) 0.0571(10) Uani 1 1 d . U . . .
H22 H 0.3796 -0.0595 0.5749 0.069 Uiso 1 1 calc R U . . .
C32 C 0.37042(13) -0.0609(4) 0.66543(19) 0.0697(11) Uani 1 1 d . U . . .
H32 H 0.3842 -0.1486 0.6845 0.084 Uiso 1 1 calc R U . . .
C42 C 0.35346(13) 0.0162(4) 0.7029(2) 0.0669(11) Uani 1 1 d . U . . .
H42 H 0.3564 -0.0182 0.7482 0.080 Uiso 1 1 calc R U . . .
C52 C 0.33229(12) 0.1433(4) 0.67465(18) 0.0612(10) Uani 1 1 d . U . . .
H52 H 0.3211 0.1954 0.7009 0.073 Uiso 1 1 calc R U . . .
C62 C 0.32739(11) 0.1957(4) 0.60670(17) 0.0487(9) Uani 1 1 d . U . . .
H62 H 0.3124 0.2816 0.5870 0.058 Uiso 1 1 calc R U . . .
C13 C 0.32688(11) 0.3676(4) 0.47555(16) 0.0392(7) Uani 1 1 d . U . . .
C23 C 0.28486(12) 0.4241(4) 0.42944(18) 0.0538(9) Uani 1 1 d . U . . .
H23 H 0.2616 0.3641 0.3974 0.065 Uiso 1 1 calc R U . . .
C33 C 0.27712(14) 0.5697(4) 0.4305(2) 0.0662(11) Uani 1 1 d . U . . .
H33 H 0.2487 0.6064 0.3990 0.079 Uiso 1 1 calc R U . . .
C43 C 0.31021(14) 0.6584(4) 0.4766(2) 0.0687(11) Uani 1 1 d . U . . .
H43 H 0.3048 0.7561 0.4765 0.082 Uiso 1 1 calc R U . . .
C53 C 0.35147(15) 0.6047(4) 0.5230(2) 0.0735(11) Uani 1 1 d . U . . .
H53 H 0.3742 0.6655 0.5558 0.088 Uiso 1 1 calc R U . . .
C63 C 0.36016(13) 0.4606(4) 0.52197(19) 0.0609(10) Uani 1 1 d . U . . .
H63 H 0.3889 0.4259 0.5532 0.073 Uiso 1 1 calc R U . . .
C14 C 0.37820(14) -0.1878(4) 0.3946(2) 0.0624(10) Uani 1 1 d . U . . .
H14 H 0.3496 -0.1562 0.3600 0.075 Uiso 1 1 calc R U . . .
C24 C 0.39024(16) -0.3288(5) 0.3894(2) 0.0739(11) Uani 1 1 d . U . . .
H24 H 0.3700 -0.3897 0.3520 0.089 Uiso 1 1 calc R U . . .
C34 C 0.43179(15) -0.3751(5) 0.4398(2) 0.0764(11) Uani 1 1 d . U . . .
H34 H 0.4404 -0.4689 0.4380 0.092 Uiso 1 1 calc R U . . .
C44 C 0.46082(14) -0.2829(4) 0.4931(2) 0.0671(11) Uani 1 1 d . U . . .
H44 H 0.4898 -0.3125 0.5272 0.081 Uiso 1 1 calc R U . . .
C54 C 0.44715(12) -0.1448(4) 0.49670(19) 0.0501(8) Uani 1 1 d . U . . .
C64 C 0.47663(12) -0.0426(4) 0.55313(19) 0.0524(9) Uani 1 1 d . U . . .
H64 H 0.5058 -0.0684 0.5880 0.063 Uiso 1 1 calc R U . . .
C15 C 0.48936(11) 0.1852(4) 0.61011(18) 0.0473(8) Uani 1 1 d . U . . .
C25 C 0.52585(12) 0.1492(5) 0.68027(19) 0.0692(11) Uani 1 1 d . U . . .
H25 H 0.5337 0.0538 0.6931 0.083 Uiso 1 1 calc R U . . .
C35 C 0.54983(13) 0.2567(5) 0.7298(2) 0.0749(11) Uani 1 1 d . U . . .
H35 H 0.5738 0.2318 0.7766 0.090 Uiso 1 1 calc R U . . .
C45 C 0.54006(13) 0.3986(5) 0.71357(19) 0.0630(10) Uani 1 1 d . U . . .
C55 C 0.50309(13) 0.4316(4) 0.64458(19) 0.0649(11) Uani 1 1 d . U . . .
H55 H 0.4949 0.5270 0.6323 0.078 Uiso 1 1 calc R U . . .
C65 C 0.47829(12) 0.3262(4) 0.59399(19) 0.0548(9) Uani 1 1 d . U . . .
H65 H 0.4536 0.3513 0.5481 0.066 Uiso 1 1 calc R U . . .
C75 C 0.56841(15) 0.5146(5) 0.7674(2) 0.0987(16) Uani 1 1 d . U . . .
H75A H 0.5541 0.5493 0.7950 0.148 Uiso 1 1 calc R U . . .
H75B H 0.5718 0.5920 0.7393 0.148 Uiso 1 1 calc R U . . .
H75C H 0.5974 0.4765 0.8021 0.148 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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
N1 Cu1 N2 79.11(11) . . ?
N1 Cu1 P1 117.06(8) . . ?
N2 Cu1 P1 122.46(7) . . ?
N1 Cu1 Br2 106.10(7) . . ?
N2 Cu1 Br2 108.51(7) . . ?
P1 Cu1 Br2 116.97(3) . . ?
C13 P1 C11 104.65(15) . . ?
C13 P1 C12 102.86(14) . . ?
C11 P1 C12 103.51(14) . . ?
C13 P1 Cu1 118.01(11) . . ?
C11 P1 Cu1 111.11(10) . . ?
C12 P1 Cu1 115.17(11) . . ?
C14 N1 C54 117.8(3) . . ?
C14 N1 Cu1 130.1(3) . . ?
C54 N1 Cu1 112.1(2) . . ?
C64 N2 C15 121.8(3) . . ?
C64 N2 Cu1 112.7(3) . . ?
C15 N2 Cu1 125.4(2) . . ?
C61 C11 C21 117.8(3) . . ?
C61 C11 P1 124.7(2) . . ?
C21 C11 P1 117.5(3) . . ?
C31 C21 C11 119.2(4) . . ?
C31 C21 H21 120.4 . . ?
C11 C21 H21 120.4 . . ?
C41 C31 C21 121.7(4) . . ?
C41 C31 H31 119.2 . . ?
C21 C31 H31 119.2 . . ?
C51 C41 C31 119.4(4) . . ?
C51 C41 H41 120.3 . . ?
C31 C41 H41 120.3 . . ?
C41 C51 C61 120.2(4) . . ?
C41 C51 H51 119.9 . . ?
C61 C51 H51 119.9 . . ?
C11 C61 C51 121.6(3) . . ?
C11 C61 H61 119.2 . . ?
C51 C61 H61 119.2 . . ?
C22 C12 C62 118.9(3) . . ?
C22 C12 P1 117.9(2) . . ?
C62 C12 P1 123.2(3) . . ?
C32 C22 C12 121.0(3) . . ?
C32 C22 H22 119.5 . . ?
C12 C22 H22 119.5 . . ?
C42 C32 C22 119.7(4) . . ?
C42 C32 H32 120.1 . . ?
C22 C32 H32 120.1 . . ?
C52 C42 C32 120.6(3) . . ?
C52 C42 H42 119.7 . . ?
C32 C42 H42 119.7 . . ?
C42 C52 C62 120.4(3) . . ?
C42 C52 H52 119.8 . . ?
C62 C52 H52 119.8 . . ?
C12 C62 C52 119.4(3) . . ?
C12 C62 H62 120.3 . . ?
C52 C62 H62 120.3 . . ?
C63 C13 C23 117.5(3) . . ?
C63 C13 P1 118.1(3) . . ?
C23 C13 P1 124.4(3) . . ?
C13 C23 C33 120.5(4) . . ?
C13 C23 H23 119.8 . . ?
C33 C23 H23 119.8 . . ?
C43 C33 C23 120.9(4) . . ?
C43 C33 H33 119.6 . . ?
C23 C33 H33 119.6 . . ?
C33 C43 C53 119.5(4) . . ?
C33 C43 H43 120.2 . . ?
C53 C43 H43 120.2 . . ?
C43 C53 C63 120.7(4) . . ?
C43 C53 H53 119.7 . . ?
C63 C53 H53 119.7 . . ?
C13 C63 C53 120.9(4) . . ?
C13 C63 H63 119.5 . . ?
C53 C63 H63 119.5 . . ?
N1 C14 C24 122.5(4) . . ?
N1 C14 H14 118.7 . . ?
C24 C14 H14 118.7 . . ?
C34 C24 C14 118.9(5) . . ?
C34 C24 H24 120.6 . . ?
C14 C24 H24 120.6 . . ?
C24 C34 C44 119.2(4) . . ?
C24 C34 H34 120.4 . . ?
C44 C34 H34 120.4 . . ?
C34 C44 C54 119.8(4) . . ?
C34 C44 H44 120.1 . . ?
C54 C44 H44 120.1 . . ?
N1 C54 C44 121.8(4) . . ?
N1 C54 C64 116.1(3) . . ?
C44 C54 C64 122.1(4) . . ?
N2 C64 C54 119.6(3) . . ?
N2 C64 H64 120.2 . . ?
C54 C64 H64 120.2 . . ?
C65 C15 C25 118.7(4) . . ?
C65 C15 N2 117.6(3) . . ?
C25 C15 N2 123.7(4) . . ?
C35 C25 C15 119.0(4) . . ?
C35 C25 H25 120.5 . . ?
C15 C25 H25 120.5 . . ?
C45 C35 C25 123.0(4) . . ?
C45 C35 H35 118.5 . . ?
C25 C35 H35 118.5 . . ?
C35 C45 C55 117.0(4) . . ?
C35 C45 C75 121.8(4) . . ?
C55 C45 C75 121.2(4) . . ?
C65 C55 C45 121.3(4) . . ?
C65 C55 H55 119.4 . . ?
C45 C55 H55 119.4 . . ?
C15 C65 C55 120.9(3) . . ?
C15 C65 H65 119.5 . . ?
C55 C65 H65 119.5 . . ?
C45 C75 H75A 109.5 . . ?
C45 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C45 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
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
Cu1 N1 2.098(3) . ?
Cu1 N2 2.101(3) . ?
Cu1 P1 2.1850(9) . ?
Cu1 Br2 2.4230(5) . ?
P1 C13 1.824(3) . ?
P1 C11 1.825(3) . ?
P1 C12 1.836(3) . ?
N1 C14 1.331(4) . ?
N1 C54 1.342(4) . ?
N2 C64 1.271(4) . ?
N2 C15 1.424(4) . ?
C11 C61 1.374(4) . ?
C11 C21 1.406(4) . ?
C21 C31 1.383(5) . ?
C21 H21 0.9300 . ?
C31 C41 1.360(5) . ?
C31 H31 0.9300 . ?
C41 C51 1.360(5) . ?
C41 H41 0.9300 . ?
C51 C61 1.382(4) . ?
C51 H51 0.9300 . ?
C61 H61 0.9300 . ?
C12 C22 1.380(4) . ?
C12 C62 1.387(4) . ?
C22 C32 1.376(4) . ?
C22 H22 0.9300 . ?
C32 C42 1.362(5) . ?
C32 H32 0.9300 . ?
C42 C52 1.362(5) . ?
C42 H42 0.9300 . ?
C52 C62 1.391(4) . ?
C52 H52 0.9300 . ?
C62 H62 0.9300 . ?
C13 C63 1.374(4) . ?
C13 C23 1.380(4) . ?
C23 C33 1.387(5) . ?
C23 H23 0.9300 . ?
C33 C43 1.344(5) . ?
C33 H33 0.9300 . ?
C43 C53 1.353(5) . ?
C43 H43 0.9300 . ?
C53 C63 1.380(5) . ?
C53 H53 0.9300 . ?
C63 H63 0.9300 . ?
C14 C24 1.398(5) . ?
C14 H14 0.9300 . ?
C24 C34 1.353(5) . ?
C24 H24 0.9300 . ?
C34 C44 1.359(5) . ?
C34 H34 0.9300 . ?
C44 C54 1.385(5) . ?
C44 H44 0.9300 . ?
C54 C64 1.452(5) . ?
C64 H64 0.9300 . ?
C15 C65 1.364(5) . ?
C15 C25 1.400(4) . ?
C25 C35 1.373(5) . ?
C25 H25 0.9300 . ?
C35 C45 1.367(5) . ?
C35 H35 0.9300 . ?
C45 C55 1.387(5) . ?
C45 C75 1.506(5) . ?
C55 C65 1.375(5) . ?
C55 H55 0.9300 . ?
C65 H65 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
