#------------------------------------------------------------------------------
#$Date: 2023-01-04 04:13:08 +0200 (Wed, 04 Jan 2023) $
#$Revision: 280092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246074.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_7246074
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         'C32 H27 Br Cu N2 O P'
_chemical_formula_sum            'C32 H27 Br Cu N2 O P'
_chemical_formula_weight         629.97
_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                 118.270(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.8404(19)
_cell_length_b                   9.2350(3)
_cell_length_c                   20.3611(10)
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.488
_cell_measurement_theta_min      3.7794
_cell_volume                     5769.8(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 0.897
_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  0.0587
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30855
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.992
_diffrn_reflns_theta_min         3.745
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Oxford Diffraction, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.78
_exptl_transmission_factor_min   0.68
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6893
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0901P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3020
_reflns_number_total             6893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05341a2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246074
_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 0.60081(2) 0.60590(8) 0.52582(4) 0.0692(3) Uani 1 1 d . U . . .
Br1 Br 0.59492(2) 0.73586(7) 0.62409(4) 0.0823(3) Uani 1 1 d . U . . .
P1 P 0.65734(5) 0.66510(16) 0.51226(8) 0.0544(4) Uani 1 1 d . U . . .
O1 O 0.4515(4) 1.1292(12) 0.2431(6) 0.215(4) Uani 1 1 d . U . . .
N1 N 0.59070(18) 0.3854(5) 0.5413(3) 0.0844(14) Uani 1 1 d . U . . .
N2 N 0.53652(16) 0.5761(6) 0.4414(3) 0.0804(13) Uani 1 1 d . U . . .
C11 C 0.65581(17) 0.6108(6) 0.4243(3) 0.0564(12) Uani 1 1 d . U . . .
C21 C 0.6321(2) 0.4861(7) 0.3892(3) 0.0816(18) Uani 1 1 d . U . . .
H21 H 0.6171 0.4350 0.4094 0.098 Uiso 1 1 calc R U . . .
C31 C 0.6313(3) 0.4403(8) 0.3237(4) 0.102(2) Uani 1 1 d . U . . .
H31 H 0.6169 0.3548 0.3014 0.122 Uiso 1 1 calc R U . . .
C41 C 0.6510(3) 0.5166(8) 0.2915(4) 0.101(2) Uani 1 1 d . U . . .
H41 H 0.6489 0.4853 0.2465 0.122 Uiso 1 1 calc R U . . .
C51 C 0.6736(2) 0.6381(8) 0.3239(3) 0.089(2) Uani 1 1 d . U . . .
H51 H 0.6873 0.6900 0.3018 0.107 Uiso 1 1 calc R U . . .
C61 C 0.6762(2) 0.6856(7) 0.3918(3) 0.0683(15) Uani 1 1 d . U . . .
H61 H 0.6919 0.7688 0.4146 0.082 Uiso 1 1 calc R U . . .
C12 C 0.67159(19) 0.8574(6) 0.5194(3) 0.0581(12) Uani 1 1 d . U . . .
C22 C 0.6411(2) 0.9513(7) 0.4687(4) 0.0781(16) Uani 1 1 d . U . . .
H22 H 0.6146 0.9152 0.4325 0.094 Uiso 1 1 calc R U . . .
C32 C 0.6494(3) 1.0987(7) 0.4709(4) 0.095(2) Uani 1 1 d . U . . .
H32 H 0.6285 1.1612 0.4370 0.114 Uiso 1 1 calc R U . . .
C42 C 0.6879(3) 1.1497(8) 0.5226(4) 0.0905(19) Uani 1 1 d . U . . .
H42 H 0.6933 1.2487 0.5245 0.109 Uiso 1 1 calc R U . . .
C52 C 0.7191(3) 1.0617(8) 0.5718(4) 0.097(2) Uani 1 1 d . U . . .
H52 H 0.7460 1.0989 0.6062 0.116 Uiso 1 1 calc R U . . .
C62 C 0.7105(2) 0.9143(7) 0.5705(4) 0.0812(17) Uani 1 1 d . U . . .
H62 H 0.7317 0.8535 0.6051 0.097 Uiso 1 1 calc R U . . .
C13 C 0.70659(19) 0.5813(6) 0.5835(3) 0.0614(12) Uani 1 1 d . U . . .
C23 C 0.73834(19) 0.5172(6) 0.5713(3) 0.0659(14) Uani 1 1 d . U . . .
H23 H 0.7359 0.5203 0.5238 0.079 Uiso 1 1 calc R U . . .
C33 C 0.7737(2) 0.4487(8) 0.6279(4) 0.0875(19) Uani 1 1 d . U . . .
H33 H 0.7946 0.4058 0.6182 0.105 Uiso 1 1 calc R U . . .
C43 C 0.7780(3) 0.4437(9) 0.6968(4) 0.108(2) Uani 1 1 d . U . . .
H43 H 0.8017 0.3957 0.7344 0.130 Uiso 1 1 calc R U . . .
C53 C 0.7482(3) 0.5078(10) 0.7123(4) 0.118(3) Uani 1 1 d . U . . .
H53 H 0.7523 0.5068 0.7608 0.142 Uiso 1 1 calc R U . . .
C63 C 0.7115(2) 0.5751(8) 0.6562(3) 0.094(2) Uani 1 1 d . U . . .
H63 H 0.6906 0.6156 0.6667 0.113 Uiso 1 1 calc R U . . .
C14 C 0.6185(3) 0.2907(8) 0.5916(5) 0.102(2) Uani 1 1 d . U . . .
H14 H 0.6472 0.3194 0.6222 0.122 Uiso 1 1 calc R U . . .
C24 C 0.6059(3) 0.1505(8) 0.5995(6) 0.123(3) Uani 1 1 d . U . . .
H24 H 0.6252 0.0875 0.6358 0.148 Uiso 1 1 calc R U . . .
C34 C 0.5637(3) 0.1100(10) 0.5511(6) 0.130(3) Uani 1 1 d . U . . .
H34 H 0.5546 0.0159 0.5527 0.156 Uiso 1 1 calc R U . . .
C44 C 0.5348(3) 0.2062(9) 0.5007(6) 0.124(3) Uani 1 1 d . U . . .
H44 H 0.5060 0.1799 0.4700 0.148 Uiso 1 1 calc R U . . .
C54 C 0.5498(2) 0.3461(8) 0.4964(5) 0.0931(17) Uani 1 1 d . U . . .
C64 C 0.5209(3) 0.4505(8) 0.4433(5) 0.098(2) Uani 1 1 d . U . . .
H64 H 0.4920 0.4279 0.4113 0.118 Uiso 1 1 calc R U . . .
C15 C 0.5110(2) 0.6829(8) 0.3915(4) 0.0839(16) Uani 1 1 d . U . . .
C25 C 0.4685(3) 0.6535(11) 0.3316(5) 0.144(3) Uani 1 1 d . U . . .
H25 H 0.4561 0.5616 0.3222 0.173 Uiso 1 1 calc R U . . .
C35 C 0.4472(4) 0.7736(12) 0.2886(7) 0.167(5) Uani 1 1 d . U . . .
H35 H 0.4193 0.7584 0.2495 0.200 Uiso 1 1 calc R U . . .
C45 C 0.4626(3) 0.9086(11) 0.2976(4) 0.114(2) Uani 1 1 d . U . . .
C55 C 0.5034(2) 0.9311(9) 0.3564(4) 0.098(2) Uani 1 1 d . U . . .
H55 H 0.5154 1.0235 0.3649 0.118 Uiso 1 1 calc R U . . .
C65 C 0.5263(2) 0.8222(8) 0.4020(4) 0.0871(18) Uani 1 1 d . U . . .
H65 H 0.5536 0.8422 0.4420 0.105 Uiso 1 1 calc R U . . .
C75 C 0.4345(5) 1.0286(17) 0.2488(7) 0.170(4) Uani 1 1 d . U . . .
C85 C 0.3870(5) 1.0092(15) 0.2150(8) 0.234(6) Uani 1 1 d . U . . .
H85A H 0.3797 0.9750 0.2522 0.350 Uiso 1 1 calc R U . . .
H85B H 0.3776 0.9398 0.1753 0.350 Uiso 1 1 calc R U . . .
H85C H 0.3728 1.1001 0.1956 0.350 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
N2 Cu1 N1 78.9(2) . . ?
N2 Cu1 P1 127.32(15) . . ?
N1 Cu1 P1 118.92(15) . . ?
N2 Cu1 Br1 105.44(14) . . ?
N1 Cu1 Br1 105.57(15) . . ?
P1 Cu1 Br1 114.48(5) . . ?
C13 P1 C12 103.4(3) . . ?
C13 P1 C11 104.0(3) . . ?
C12 P1 C11 102.9(2) . . ?
C13 P1 Cu1 111.12(18) . . ?
C12 P1 Cu1 117.37(18) . . ?
C11 P1 Cu1 116.34(18) . . ?
C14 N1 C54 119.8(6) . . ?
C14 N1 Cu1 128.9(5) . . ?
C54 N1 Cu1 111.1(5) . . ?
C64 N2 C15 121.8(6) . . ?
C64 N2 Cu1 113.3(5) . . ?
C15 N2 Cu1 124.8(4) . . ?
C61 C11 C21 119.2(5) . . ?
C61 C11 P1 123.5(4) . . ?
C21 C11 P1 117.3(4) . . ?
C11 C21 C31 118.5(6) . . ?
C11 C21 H21 120.7 . . ?
C31 C21 H21 120.7 . . ?
C41 C31 C21 121.7(7) . . ?
C41 C31 H31 119.1 . . ?
C21 C31 H31 119.1 . . ?
C31 C41 C51 120.5(7) . . ?
C31 C41 H41 119.7 . . ?
C51 C41 H41 119.7 . . ?
C41 C51 C61 119.3(7) . . ?
C41 C51 H51 120.3 . . ?
C61 C51 H51 120.3 . . ?
C11 C61 C51 120.6(6) . . ?
C11 C61 H61 119.7 . . ?
C51 C61 H61 119.7 . . ?
C62 C12 C22 117.5(6) . . ?
C62 C12 P1 124.7(5) . . ?
C22 C12 P1 117.8(4) . . ?
C12 C22 C32 121.2(6) . . ?
C12 C22 H22 119.4 . . ?
C32 C22 H22 119.4 . . ?
C42 C32 C22 119.1(7) . . ?
C42 C32 H32 120.4 . . ?
C22 C32 H32 120.4 . . ?
C32 C42 C52 121.8(7) . . ?
C32 C42 H42 119.1 . . ?
C52 C42 H42 119.1 . . ?
C42 C52 C62 119.1(7) . . ?
C42 C52 H52 120.4 . . ?
C62 C52 H52 120.4 . . ?
C12 C62 C52 121.3(7) . . ?
C12 C62 H62 119.4 . . ?
C52 C62 H62 119.4 . . ?
C23 C13 C63 117.6(6) . . ?
C23 C13 P1 125.1(4) . . ?
C63 C13 P1 117.1(5) . . ?
C13 C23 C33 121.4(6) . . ?
C13 C23 H23 119.3 . . ?
C33 C23 H23 119.3 . . ?
C43 C33 C23 120.4(7) . . ?
C43 C33 H33 119.8 . . ?
C23 C33 H33 119.8 . . ?
C33 C43 C53 120.6(8) . . ?
C33 C43 H43 119.7 . . ?
C53 C43 H43 119.7 . . ?
C43 C53 C63 120.7(7) . . ?
C43 C53 H53 119.7 . . ?
C63 C53 H53 119.7 . . ?
C13 C63 C53 119.2(7) . . ?
C13 C63 H63 120.4 . . ?
C53 C63 H63 120.4 . . ?
N1 C14 C24 122.4(8) . . ?
N1 C14 H14 118.8 . . ?
C24 C14 H14 118.8 . . ?
C34 C24 C14 117.0(9) . . ?
C34 C24 H24 121.5 . . ?
C14 C24 H24 121.5 . . ?
C24 C34 C44 121.0(9) . . ?
C24 C34 H34 119.5 . . ?
C44 C34 H34 119.5 . . ?
C34 C44 C54 118.6(9) . . ?
C34 C44 H44 120.7 . . ?
C54 C44 H44 120.7 . . ?
N1 C54 C44 120.9(8) . . ?
N1 C54 C64 118.2(6) . . ?
C44 C54 C64 120.8(7) . . ?
N2 C64 C54 118.1(7) . . ?
N2 C64 H64 121.0 . . ?
C54 C64 H64 121.0 . . ?
C65 C15 N2 118.9(6) . . ?
C65 C15 C25 118.8(8) . . ?
N2 C15 C25 122.2(7) . . ?
C35 C25 C15 114.4(9) . . ?
C35 C25 H25 122.8 . . ?
C15 C25 H25 122.8 . . ?
C45 C35 C25 126.8(10) . . ?
C45 C35 H35 116.6 . . ?
C25 C35 H35 116.6 . . ?
C35 C45 C55 116.4(9) . . ?
C35 C45 C75 120.3(11) . . ?
C55 C45 C75 123.1(11) . . ?
C65 C55 C45 121.4(9) . . ?
C65 C55 H55 119.3 . . ?
C45 C55 H55 119.3 . . ?
C55 C65 C15 122.2(7) . . ?
C55 C65 H65 118.9 . . ?
C15 C65 H65 118.9 . . ?
O1 C75 C85 125.2(14) . . ?
O1 C75 C45 117.7(15) . . ?
C85 C75 C45 117.1(13) . . ?
C75 C85 H85A 109.5 . . ?
C75 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C75 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 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 N2 2.098(5) . ?
Cu1 N1 2.115(5) . ?
Cu1 P1 2.1838(15) . ?
Cu1 Br1 2.4238(10) . ?
P1 C13 1.814(6) . ?
P1 C12 1.831(6) . ?
P1 C11 1.837(5) . ?
O1 C75 1.135(16) . ?
N1 C14 1.347(9) . ?
N1 C54 1.329(9) . ?
N2 C64 1.288(8) . ?
N2 C15 1.393(8) . ?
C11 C61 1.364(7) . ?
C11 C21 1.400(7) . ?
C21 C31 1.389(9) . ?
C21 H21 0.9300 . ?
C31 C41 1.350(9) . ?
C31 H31 0.9300 . ?
C41 C51 1.350(9) . ?
C41 H41 0.9300 . ?
C51 C61 1.412(8) . ?
C51 H51 0.9300 . ?
C61 H61 0.9300 . ?
C12 C62 1.364(8) . ?
C12 C22 1.380(8) . ?
C22 C32 1.388(9) . ?
C22 H22 0.9300 . ?
C32 C42 1.339(9) . ?
C32 H32 0.9300 . ?
C42 C52 1.346(10) . ?
C42 H42 0.9300 . ?
C52 C62 1.391(9) . ?
C52 H52 0.9300 . ?
C62 H62 0.9300 . ?
C13 C23 1.377(8) . ?
C13 C63 1.408(8) . ?
C23 C33 1.379(8) . ?
C23 H23 0.9300 . ?
C33 C43 1.338(9) . ?
C33 H33 0.9300 . ?
C43 C53 1.356(10) . ?
C43 H43 0.9300 . ?
C53 C63 1.393(10) . ?
C53 H53 0.9300 . ?
C63 H63 0.9300 . ?
C14 C24 1.401(10) . ?
C14 H14 0.9300 . ?
C24 C34 1.381(12) . ?
C24 H24 0.9300 . ?
C34 C44 1.369(12) . ?
C34 H34 0.9300 . ?
C44 C54 1.412(10) . ?
C44 H44 0.9300 . ?
C54 C64 1.442(10) . ?
C64 H64 0.9300 . ?
C15 C65 1.371(10) . ?
C15 C25 1.429(10) . ?
C25 C35 1.390(13) . ?
C25 H25 0.9300 . ?
C35 C45 1.335(12) . ?
C35 H35 0.9300 . ?
C45 C55 1.372(10) . ?
C45 C75 1.501(14) . ?
C55 C65 1.345(9) . ?
C55 H55 0.9300 . ?
C65 H65 0.9300 . ?
C75 C85 1.472(19) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
