An Unusual Cobalt Azide Adduct That Produces a Nitrene Species for Carbon-Hydrogen Insertion Chemistry.
Grant, Lauren N.; Carroll, Maria E.; Carroll, Patrick J.; Mindiola, Daniel J.; Inorganic chemistry 55 (2016) 7997–8002; doi:10.1021/acs.inorgchem.6b01114

data_4348330
_publ_section_title
;
 An Unusual Cobalt Azide Adduct That Produces a Nitrene Species for
 Carbon-Hydrogen Insertion Chemistry.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7997
_journal_page_last               8002
_journal_paper_doi               10.1021/acs.inorgchem.6b01114
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C33 H51 Co N3 O'
_chemical_formula_weight         564.70
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
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_symmetry_Int_Tables_number      57
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0160(2)
_cell_length_b                   18.7659(6)
_cell_length_c                   23.7144(7)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.33
_cell_volume                     3122.27(16)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69290
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_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.28
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_refine_diff_density_max         2.782
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     203
_refine_ls_number_reflns         3679
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_refine_ls_R_factor_all          0.0696
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+5.5670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                3177
_reflns_number_total             3679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01114_si_002.cif
_cod_data_source_block           UP9037
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P b c m '
_cod_database_code               4348330