Syntheses, Rearrangements, and Structural Analyses of Unsaturated Nitrogen Donor Ligands Derived from Diphenyldiazomethane and the Chiral Rhenium Lewis Acid [(η5-C5H5)Re(NO)(PPh3)]+
Estrada, Alexander Louis; Wititsuwannakul, Taveechai; Kromm, Klemenz; Hampel, Frank; Hall, Michael B.; Gladysz, John; Dalton Transactions  (2022) –; doi:10.1039/D2DT00890D

data_7710070
_publ_section_title
;
 Syntheses, Rearrangements, and Structural Analyses of Unsaturated
 Nitrogen Donor Ligands Derived from Diphenyldiazomethane and the Chiral
 Rhenium Lewis Acid [(\h5-C5H5)Re(NO)(PPh3)]+
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00890D
_journal_year                    2022
_chemical_formula_sum            'C8 H10 Cu Li N4 O3 Se4'
_chemical_formula_weight         596.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc77nmq
_audit_creation_method           SHELXL-97
_audit_update_record
;
2003-07-22 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.232(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0852(2)
_cell_length_b                   15.3528(5)
_cell_length_c                   12.8314(4)
_cell_measurement_reflns_used    10356
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     1592.75(8)
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8220
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.522
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0065(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    'mixed, refined at O1, O2, O3'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0149P)^2^+6.5611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                2297
_reflns_number_total             2499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt00890d3.cif
_cod_data_source_block           t
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7710070