Cu(i) complex bearing a PNP-pincer-type phosphaalkene ligand with a bulky fused-ring Eind group: properties and applications to FLP-type bond activation and catalytic CO<sub>2</sub> reduction.
Takeuchi, Katsuhiko; Tanaka, Yuto; Tanigawa, Ippei; Ozawa, Fumiyuki; Choi, Jun-Chul; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3630–3637; doi:10.1039/d0dt00276c

data_7703576
_publ_section_title
;
 Cu(i) complex bearing a PNP-pincer-type phosphaalkene ligand with a bulky
 fused-ring Eind group: properties and applications to FLP-type bond
 activation and catalytic CO<sub>2</sub> reduction.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3630
_journal_page_last               3637
_journal_paper_doi               10.1039/d0dt00276c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C77 H116 Cu F6 N O1.5 P3'
_chemical_formula_weight         1350.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0298(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6335(4)
_cell_length_b                   18.0324(4)
_cell_length_c                   40.1676(7)
_cell_measurement_reflns_used    58020
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.3040
_cell_measurement_theta_min      2.2690
_cell_volume                     14716.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            186189
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.651
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87508
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       Block
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1725
_refine_ls_number_reflns         24422
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0771P)^2^+27.3812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15531
_reflns_number_total             24422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00276c2.cif
_cod_data_source_block           complex_6
_cod_depositor_comments
'Adding full bibliography for 7703573--7703576.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C77 H116 Cu F6 N O1.50 P3'
_cod_database_code               7703576
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              46306