Nitrene transfer from a sterically confined copper nitrenoid dipyrrin complex.
Carsch, Kurtis M.; North, Sasha C.; DiMucci, Ida M.; Iliescu, Andrei; Vojáčková, Petra; Khazanov, Thomas; Zheng, Shao-Liang; Cundari, Thomas R.; Lancaster, Kyle M.; Betley, Theodore A.; Chemical science 14 (2023) 10847–10860; doi:10.1039/d3sc03641c

data_1569981
_publ_section_title
;
 Nitrene transfer from a sterically confined copper nitrenoid dipyrrin
 complex.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              10847
_journal_page_last               10860
_journal_paper_doi               10.1039/d3sc03641c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C83 H116 Cu F6 N5 O2'
_chemical_formula_weight         1393.34
_chemical_melting_point          ?
_chemical_name_common            (EMind)LCu(N3Ad)
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-29 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.954(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.531(3)
_cell_length_b                   28.389(9)
_cell_length_c                   26.123(13)
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.160
_cell_measurement_theta_min      2.24
_cell_volume                     7715(5)
_computing_cell_refinement       'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.37A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_number            13598
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.160
_diffrn_reflns_theta_max         25.160
_diffrn_reflns_theta_min         2.292
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.8012
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       plate
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         13598
_refine_ls_number_restraints     1189
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1095
_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^)+(0.0452P)^2^+70.1708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9453
_reflns_number_total             13598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03641c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569981--1569982.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569981
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56919
_shelx_hkl_checksum              22144