Towards rainbow photo/electro-luminescence in copper(i) complexes with the versatile bridged bis-pyridyl ancillary ligand.
Mahoro, Gilbert Umuhire; Fresta, Elisa; Elie, Margaux; di Nasso, Davide; Zhang, Qi; Lohier, Jean-François; Renaud, Jean-Luc; Linares, Mathieu; Wannemacher, Reinhold; Cabanillas-Gonzalez, Juan; Costa, Rubén D; Gaillard, Sylvain; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11049–11060; doi:10.1039/d1dt01689j

data_7707857
_publ_section_title
;
 Towards rainbow photo/electro-luminescence in copper(i) complexes with
 the versatile bridged bis-pyridyl ancillary ligand.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11049
_journal_page_last               11060
_journal_paper_doi               10.1039/d1dt01689j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C53 H44 Cu N2 O P3, 2(F6 P)'
_chemical_formula_sum            'C53 H44 Cu F12 N2 O P5'
_chemical_formula_weight         1171.29
_chemical_name_systematic
;
Copper(I) [2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane,
methyl(phenyl)di(pyridin-2-yl)phosphonium]
hexafluorophosphate
;
_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
_audit_creation_date             2018-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                73.615(4)
_cell_angle_beta                 87.899(4)
_cell_angle_gamma                63.330(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1423(11)
_cell_length_b                   12.7994(11)
_cell_length_c                   21.433(2)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.22
_cell_volume                     2839.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67331
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2015/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       stick
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.4582
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0958
_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^)+(0.0202P)^2^+21.4173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8354
_reflns_number_total             11476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01689j2.cif
_cod_data_source_block           mahoro14_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7707855--7707861.cif.'
_cod_database_code               7707857
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C31(H31), C47(H47), C22(H22), C35(H35), C34(H34), C10(H10),
 C25(H25), C32(H32), C20(H20), C46(H46), C33(H33), C21(H21), C41(H41), C9(H9),
 C45(H45), C12(H12), C29(H29), C43(H43), C39(H39), C5(H5), C49(H49), C15(H15),
 C40(H40), C16(H16), C28(H28), C38(H38), C27(H27), C13(H13), C26(H26), C7(H7),
 C44(H44), C14(H14), C2(H2), C50(H50), C8(H8), C4(H4), C53(H53), C51(H51),
 C3(H3), C52(H52)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_shelx_res_checksum              78790
_shelx_hkl_checksum              23488
_shelx_fab_checksum              96904
_olex2_submission_special_instructions 'No special instructions were received'