Copper(i) complexes based on ligand systems with two different binding sites: synthesis, structures and reaction with O2.
Li, S. T.; Braun-Cula, B; Hoof, S.; Limberg, C.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 544–560; doi:10.1039/c7dt03752j

data_7045198
_publ_section_title
;
 Copper(i) complexes based on ligand systems with two different binding
 sites: synthesis, structures and reaction with O2.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              544
_journal_page_last               560
_journal_paper_doi               10.1039/c7dt03752j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C63 H70 Cu2 N6 O P2, 2(F6 P)'
_chemical_formula_sum            'C63 H70 Cu2 F12 N6 O P4'
_chemical_formula_weight         1406.21
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                86.642(3)
_cell_angle_beta                 84.270(3)
_cell_angle_gamma                82.811(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5918(10)
_cell_length_b                   12.9671(10)
_cell_length_c                   20.7089(17)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.41
_cell_volume                     3334.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.437
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0572P)^2^+6.2404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10915
_reflns_number_total             12277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03752j2.cif
_cod_data_source_block           sl503_squeeze
_cod_database_code               7045198
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.835
_shelxl_version_number           2013-4
_shelx_res_checksum              8623