Heteroleptic copper(i) charge-transfer chromophores with panchromatic absorption
Kim, Dooyoung; Gray, Thomas G.; Teets, Thomas S.; Chemical Communications  (2022) –; doi:10.1039/D2CC03873K

data_7130760
_publ_section_title
;
 Heteroleptic copper(i) charge-transfer chromophores with panchromatic
 absorption
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03873K
_journal_year                    2022
_chemical_formula_sum            'C35 H29 Cu N4'
_chemical_formula_weight         569.16
_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-2018/3
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                102.097(5)
_cell_angle_beta                 99.622(5)
_cell_angle_gamma                92.954(5)
_cell_formula_units_Z            4
_cell_length_a                   12.103(5)
_cell_length_b                   12.437(5)
_cell_length_c                   19.039(8)
_cell_measurement_reflns_used    6664
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.21
_cell_volume                     2752(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.112
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0471P)^2^+0.3218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8744
_reflns_number_total             12587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03873k6.cif
_cod_data_source_block           4
_cod_original_cell_volume        2751(2)
_cod_database_code               7130760
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              32368
_shelx_hkl_checksum              75347