Interplay of the Cu⋯Cu distance and coordination geometry as a factor affecting the quantum efficiency in dimeric copper(I) halide complexes with derivatives of 4-pyrazolylpyrimidine-2-thiol.
Skvortsova, Sofia V.; Verkhov, Fyodor K.; Nikolaenkova, Elena B.; Rakhmanova, Marianna I.; Kokina, Tatiana E.; Sukhikh, Taisiya S.; Shekhovtsov, Nikita A.; Bushuev, Mark B.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9000–9015; doi:10.1039/d5dt00498e

data_7718560
_publ_section_title
;
 Interplay of the Cu&#x22ef;Cu distance and coordination geometry as a
 factor affecting the quantum efficiency in dimeric copper(I) halide
 complexes with derivatives of 4-pyrazolylpyrimidine-2-thiol.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9000
_journal_page_last               9015
_journal_paper_doi               10.1039/d5dt00498e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H36 Cu2 I2 N8 S2'
_chemical_formula_sum            'C34 H36 Cu2 I2 N8 S2'
_chemical_formula_weight         1001.71
_chemical_name_systematic
bis(2-(benzylthio)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidine)-bis(mu2-iodo)-di-copper(I)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_audit_update_record
;
2025-04-17 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                77.565(3)
_cell_angle_beta                 71.076(2)
_cell_angle_gamma                79.975(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7622(5)
_cell_length_b                   9.9792(5)
_cell_length_c                   10.2039(5)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.49
_cell_measurement_theta_min      4.57
_cell_volume                     912.40(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_number            7325
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        63.685
_diffrn_reflns_theta_max         63.685
_diffrn_reflns_theta_min         4.566
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    16.083
_exptl_absorpt_correction_T_max  0.753567
_exptl_absorpt_correction_T_min  0.446693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1119 before and 0.0704 after correction.
 
For component 2:
 wR2(int) was 0.1345 before and 0.0658 after correction.
 The Ratio of minimum to maximum transmission is 0.50.

Final HKLF 4 output contains 14580 reflections, Rint = 0.1007
 (10700 with I > 3sig(I), Rint = 0.0983)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       plank
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0564P)^2^+0.5851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2672
_reflns_number_total             2861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00498e2.cif
_cod_data_source_block           cs136
_cod_depositor_comments
'Adding full bibliography for 7718557--7718562.cif.'
_cod_database_code               7718560
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.603
_shelx_estimated_absorpt_t_min   0.296
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C111(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C113(H113), C114(H114), C115(H115), C116(H116), C117(H117)
2.c Idealised Me refined as rotating group:
 C141(H14A,H14B,H14C), C151(H15A,H15B,H15C), C171(H17A,H17B,H17C)
;
_shelx_res_checksum              1240
_shelx_hkl_checksum              90623
_olex2_submission_special_instructions 'No special instructions were received'