Novel heteroleptic copper(i) complexes merging the chelating 1,2-bis-diphenyldiphosphine and various L^X type coligands
Moussa, J.; Gontard, G.; New Journal of Chemistry 48 (2024) 12162–12165; doi:10.1039/D3NJ05212E

data_7063232
_publ_section_title
;
 Novel heteroleptic copper(i) complexes merging the chelating
 1,2-bis-diphenyldiphosphine and various L^X type coligands
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12162
_journal_page_last               12165
_journal_paper_doi               10.1039/D3NJ05212E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C40 H32 Cu N O P2'
_chemical_formula_sum            'C40 H32 Cu N O P2'
_chemical_formula_weight         668.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-25 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3563(2)
_cell_length_b                   11.8638(2)
_cell_length_c                   8.15090(10)
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      66.57
_cell_measurement_theta_min      3.73
_cell_volume                     1678.37(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10246
_diffrn_reflns_point_group_measured_fraction_full 0.745
_diffrn_reflns_point_group_measured_fraction_max 0.744
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.566
_diffrn_reflns_theta_min         3.726
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS : Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2286
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0431P)^2^+0.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.396
_reflns_Friedel_fraction_full    0.458
_reflns_Friedel_fraction_max     0.457
_reflns_number_gt                2228
_reflns_number_total             2286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05212e2.cif
_cod_data_source_block           jmy-14-1
_cod_depositor_comments
'Adding full bibliography for 7063232--7063233.cif.'
_cod_database_code               7063232
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52875
_shelx_hkl_checksum              82690