Highly soluble fluorine containing Cu(i) AlkylPyrPhos TADF complexes.
Busch, Jasmin M.; Zink, Daniel M.; Di Martino-Fumo, Patrick; Rehak, Florian R.; Boden, Pit; Steiger, Sophie; Fuhr, Olaf; Nieger, Martin; Klopper, Wim; Gerhards, Markus; Bräse, Stefan; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15687–15698; doi:10.1039/c9dt02447f

data_7700896
_publ_section_title
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 Highly soluble fluorine containing Cu(i) AlkylPyrPhos TADF complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15687
_journal_page_last               15698
_journal_paper_doi               10.1039/c9dt02447f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C57 H46 Cu2 F6 I2 N P3'
_chemical_formula_sum            'C57 H46 Cu2 F6 I2 N P3'
_chemical_formula_weight         1332.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-28 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                103.391(3)
_cell_angle_beta                 100.214(4)
_cell_angle_gamma                101.155(4)
_cell_formula_units_Z            4
_cell_length_a                   12.6116(7)
_cell_length_b                   17.2115(8)
_cell_length_c                   27.1045(9)
_cell_measurement_reflns_used    103746
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      61.76
_cell_measurement_theta_min      2.43
_cell_volume                     5461.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47037
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         54.996
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    11.015
_exptl_absorpt_correction_T_max  0.2244
_exptl_absorpt_correction_T_min  0.0176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-Red32 and LANA.'
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       needle
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         20129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+2.7243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17952
_reflns_number_total             20129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02447f2.cif
_cod_data_source_block           jmb080_anw012
_cod_depositor_comments
'Adding full bibliography for 7700890--7700898.cif.'
_cod_database_code               7700896
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.513
_shelx_estimated_absorpt_t_min   0.148
_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:
 C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
 C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48),
  C50(H50), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57), C59(H59),
 C61(H61), C62(H62), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74),
  C75(H75), C76(H76), C77(H77), C78(H78), C80(H80), C81(H81), C83(H83),
 C84(H84), C86(H86), C87(H87), C89(H89), C90(H90), C92(H92), C93(H93), C95(H95),
  C96(H96), C98(H98), C99(H99), C101(H101), C102(H102), C104(H104), C105(H105),
 C107(H107), C108(H108), C110(H110), C111(H111), C113(H113), C114(H114)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C)
;
_shelx_res_checksum              26563
_olex2_submission_special_instructions 'No special instructions were received'