Synthesis, structures and luminescence properties of amine-bis(N-heterocyclic carbene) copper(i) and silver(i) complexes.
Lu, Taotao; Wang, Jin-Yun; Shi, Lin-Xi; Chen, Zhong-Ning; Chen, Xue-Tai; Xue, Zi-Ling; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6742–6753; doi:10.1039/c8dt00599k

data_7046050
_publ_section_title
;
 Synthesis, structures and luminescence properties of
 amine-bis(N-heterocyclic carbene) copper(i) and silver(i) complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6742
_journal_page_last               6753
_journal_paper_doi               10.1039/c8dt00599k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C32 H31 Cu F6 N5 P'
_chemical_formula_weight         694.13
_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-2014/7
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                73.9070(10)
_cell_angle_beta                 87.751(2)
_cell_angle_gamma                87.243(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3936(8)
_cell_length_b                   14.3765(15)
_cell_length_c                   14.9955(15)
_cell_measurement_reflns_used    5020
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.27
_cell_measurement_theta_min      2.31
_cell_volume                     1529.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14535
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.475
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.7312
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.370
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+0.1180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6075
_reflns_number_total             7264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00599k2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7046049--7046053.cif.'
_cod_database_code               7046050
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.748
_shelx_res_checksum              19828