Interaction of <i>N</i>-nitrosamines with binuclear copper complexes for luminescent detection.
Feng, Haosheng; Luo, Shao-Xiong Lennon; Croy, Robert G.; Essigmann, John M.; Swager, Timothy M.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d2dt03848j

data_7712268
_publ_section_title
;
 Interaction of <i>N</i>-nitrosamines with binuclear copper complexes for
 luminescent detection.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03848j
_journal_year                    2023
_chemical_formula_moiety         'C63 H48 Cl Cu2 N3 O4 P3, Cl O4, 1.5(C7 H8)'
_chemical_formula_sum            'C73.5 H60 Cl2 Cu2 N3 O8 P3'
_chemical_formula_weight         1404.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-09 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                97.767(3)
_cell_angle_beta                 90.925(3)
_cell_angle_gamma                103.689(3)
_cell_formula_units_Z            4
_cell_length_a                   13.4113(5)
_cell_length_b                   22.0711(8)
_cell_length_c                   22.7575(8)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.50
_cell_measurement_theta_min      3.93
_cell_volume                     6476.8(4)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22338
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.667
_diffrn_reflns_theta_min         1.962
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_T_max  0.621347
_exptl_absorpt_correction_T_min  0.534166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             2892
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/Toluene'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1760
_refine_ls_number_reflns         22338
_refine_ls_number_restraints     3186
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0792
_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^)+(0.0477P)^2^+34.8098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14753
_reflns_number_total             22338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03848j2.cif
_cod_data_source_block           P22021_t4
_cod_original_formula_sum        'C73.50 H60 Cl2 Cu2 N3 O8 P3'
_cod_database_code               7712268
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              8493