Bis(diphenylphosphinyl)-functionalized dipyrido-annulated NHC towards copper(i) and silver(i).
Zhang, Sihan; Shang, Rong; Nakamoto, Masaaki; Yamamoto, Yohsuke; Adachi, Yohei; Ohshita, Joji; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12250–12256; doi:10.1039/c9dt02435b

data_7700492
_publ_section_title
;
 Bis(diphenylphosphinyl)-functionalized dipyrido-annulated NHC towards
 copper(i) and silver(i).
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12250
_journal_page_last               12256
_journal_paper_doi               10.1039/c9dt02435b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C97 H106 Cl0 Cu2 F6 N5 O8.5 P4 S2'
_chemical_formula_weight         1906.94
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2019-06-01 deposited with the CCDC.    2019-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.526(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0789(17)
_cell_length_b                   20.410(3)
_cell_length_c                   34.694(5)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.23
_cell_volume                     9252(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            48648
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.851
_exptl_absorpt_coefficient_mu    0.645
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             3980
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         18706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+6.8040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14939
_reflns_number_total             18706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02435b2.cif
_cod_data_source_block           3_Cu2L2
_cod_depositor_comments
'Adding full bibliography for 7700491--7700494.cif.'
_cod_original_formula_sum        'C97 H106 Cl0 Cu2 F6 N5 O8.50 P4 S2'
_cod_database_code               7700492
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2014/5
_shelx_res_checksum              44930