N-­Atom Transfer via Thermal or Photolytic Activation of a Co-­‐Azido Complex with a PNP Pincer Ligand
Vreeken, Vincent; Baij, Lambert; de Bruin, Bas; Siegler, Maxime A.; van der Vlugt, Jarl Ivar; Dalton Trans.  (2017) –; doi:10.1039/C7DT01712J

data_7042977
_publ_section_title
;
 N-&#x00AD;Atom Transfer via Thermal or Photolytic Activation of a
 Co-&#x00AD;&#x2010;Azido Complex with a PNP Pincer Ligand
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01712J
_journal_year                    2017
_chemical_formula_sum            'C30 H51 Cl Co N2 O P2'
_chemical_formula_weight         612.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-16 deposited with the CCDC.
2017-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.794(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5328(6)
_cell_length_b                   12.3112(5)
_cell_length_c                   17.8014(8)
_cell_measurement_reflns_used    144
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.6189
_cell_measurement_theta_min      5.9918
_cell_volume                     3258.9(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker ApexII Triumph monochromator sealed tube'
_diffrn_measurement_method       'Photon 50 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1360
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            91667
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.390
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6452
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0217P)^2^+3.9924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4242
_reflns_number_total             5739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01712j2.cif
_cod_data_source_block           VV_CoPNPN3_thermo_HCl_0ma_a
_cod_database_code               7042977
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              23108