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_7703573
_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            'C70 H103 Cu F6 N P3'
_chemical_formula_weight         1228.98
_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_method           SHELXL-2018/1
_audit_update_record
;
2020-01-06 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                113.263(3)
_cell_angle_beta                 97.23
_cell_angle_gamma                105.296(3)
_cell_formula_units_Z            2
_cell_length_a                   11.873(3)
_cell_length_b                   17.868(5)
_cell_length_c                   18.028(5)
_cell_measurement_reflns_used    7030
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.6566
_cell_measurement_theta_min      2.1899
_cell_volume                     3273.0(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27772
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.841
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       Block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         11498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0645P)^2^+1.8198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9389
_reflns_number_total             11498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00276c2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703573--7703576.cif.
;
_cod_original_cell_volume        3273.2(15)
_cod_database_code               7703573
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              91029