Ultrafast electronic, infrared, and X-ray absorption spectroscopy study of Cu(I) phosphine diimine complexes.
Appleby, Martin V.; Cowin, Rory A.; Ivalo, Iona I.; Peralta-Arriaga, Samantha L; Robertson, Craig C.; Bartlett, Stuart; Fitzpatrick, Ann; Dent, Andrew; Karras, Gabriel; Diaz-Moreno, Sofia; Chekulaev, Dimitri; Weinstein, Julia A.; Faraday discussions 244 (2023) 391–410; doi:10.1039/d3fd00027c

data_1569481
_publ_section_title
;
 Ultrafast electronic, infrared, and X-ray absorption spectroscopy study
 of Cu(I) phosphine diimine complexes.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              391
_journal_page_last               410
_journal_paper_doi               10.1039/d3fd00027c
_journal_volume                  244
_journal_year                    2023
_chemical_formula_moiety         'C48 H40 Cu N4 O8, B F4'
_chemical_formula_sum            'C48 H40 B Cu F4 N4 O8'
_chemical_formula_weight         951.19
_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             2023-01-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                88.744(3)
_cell_angle_beta                 75.329(4)
_cell_angle_gamma                66.116(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7561(8)
_cell_length_b                   13.8748(10)
_cell_length_c                   14.2785(10)
_cell_measurement_reflns_used    1003
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      50.63
_cell_measurement_theta_min      3.21
_cell_volume                     2051.6(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker Ltd, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker Ltd, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26569
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        66.957
_diffrn_reflns_theta_max         66.957
_diffrn_reflns_theta_min         3.213
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1065 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.8386.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         7071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0902
_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/[\s^2^(Fo^2^)+(0.1529P)^2^+4.6983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5194
_reflns_number_total             7071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3fd00027c2.cif
_cod_data_source_block           ch1jw320v_0m
_cod_depositor_comments
'Adding full bibliography for 1569481--1569483.cif.'
_cod_database_code               1569481
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.712
_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:
 C20(H20A,H20B), C23(H23A,H23B), C44(H44A,H44B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C35(H35),
  C38(H38), C39(H39), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C)
;
_shelx_res_checksum              65051
_olex2_submission_special_instructions 'No special instructions were received'