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_7063233
_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         'C37 H30 Cu N O2 P2'
_chemical_formula_sum            'C37 H30 Cu N O2 P2'
_chemical_formula_weight         646.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-07-25 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.867(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3072(2)
_cell_length_b                   18.5057(4)
_cell_length_c                   19.9706(4)
_cell_measurement_reflns_used    8399
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      67.74
_cell_measurement_theta_min      4.78
_cell_volume                     3059.02(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layer miror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26598
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.525
_diffrn_reflns_theta_min         3.261
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+1.4383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                4645
_reflns_number_total             5504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05212e2.cif
_cod_data_source_block           jmy-14-2
_cod_depositor_comments
'Adding full bibliography for 7063232--7063233.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063233
_shelxl_version_number           2013-4
_shelx_res_checksum              98048
_shelx_hkl_checksum              1610