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_7703574
_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            'C48 H75 Cl2 Cu F6 N O P3'
_chemical_formula_weight         1023.44
_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                88.769(7)
_cell_angle_beta                 77.711(6)
_cell_angle_gamma                64.632(5)
_cell_formula_units_Z            2
_cell_length_a                   13.726(2)
_cell_length_b                   14.204(2)
_cell_length_c                   14.966(3)
_cell_measurement_reflns_used    8225
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.2717
_cell_measurement_theta_min      1.9315
_cell_volume                     2568.0(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21536
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.932
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_correction_T_min  0.7451
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       Block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0859P)^2^+1.3025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7698
_reflns_number_total             9022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00276c2.cif
_cod_data_source_block           complex_3Et2O
_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        2567.9(7)
_cod_database_code               7703574
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              77820