Synthesis, Radical Reactivity, and Thermochemistry of Monomeric Cu(II) Alkoxide Complexes Relevant to Cu/Radical Alcohol Oxidation Catalysis.
Porter, Thomas R.; Capitao, Dany; Kaminsky, Werner; Qian, Zhaoshen; Mayer, James M.; Inorganic chemistry 55 (2016) 5467–5475; doi:10.1021/acs.inorgchem.6b00491

data_4347702
_publ_section_title
;
 Synthesis, Radical Reactivity, and Thermochemistry of Monomeric Cu(II)
 Alkoxide Complexes Relevant to Cu/Radical Alcohol Oxidation Catalysis.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5467
_journal_page_last               5475
_journal_paper_doi               10.1021/acs.inorgchem.6b00491
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C23 H36 B Cu F3 N6 O'
_chemical_formula_sum            'C23 H36 B Cu F3 N6 O'
_chemical_formula_weight         543.93
_chemical_name_common            tp051512
_chemical_name_systematic
;

 tp051512

;
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_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_conform_dict_location
https://urldefense.proofpoint.com/v2/url?u=ftp-3A__ftp.iucr.org_pub_cif-5Fcore.dic&d=AwIG-g&c=-dg2m7zWuuDZ0MUcV7Sdqw&r=XXyKuykFGw7BgiGOXAB9JOEdzb-cYOF1jKEdOYSEs2U&m=ydvUYHCJ5yE4xRkfMgVUkIXqrmgHkbZG7pd-PSbc_AE&s=QJ9PpBMlcDdVpZJCso2WwhhREZ3R0cfnU39vmRDj-08&e=
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-05-17T10:18:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.881(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6749(12)
_cell_length_b                   16.817(2)
_cell_length_c                   16.646(2)
_cell_measurement_reflns_used    270
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2688.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            91453
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.86
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.7825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+1.4051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                5908
_reflns_number_total             6739
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b00491_si_002.cif
_cod_data_source_block           tp051512_0ma
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2688.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347702