Multivariate analysis applied to oxidation of cyclohexane and benzyl alcohol promoted by mononuclear iron and copper complexes
Vailati, Andrei F.; Huelsmann, Ricardo D.; Martendal, Edmar; Bortoluzzi, Adailton J.; Xavier, Fernando R.; Peralta, Rosely A.; New Journal of Chemistry 44 (2020) 2514–2526; doi:10.1039/C9NJ05534G

data_7059361
_publ_section_title
;
 Multivariate analysis applied to oxidation of cyclohexane and benzyl
 alcohol promoted by mononuclear iron and copper complexes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2514
_journal_page_last               2526
_journal_paper_doi               10.1039/C9NJ05534G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
;
C21 H20 Cl Cu N3 O2, H2 O 
;
_chemical_formula_sum            'C21 H22 Cl Cu N3 O3'
_chemical_formula_weight         463.40
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-10-16 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.9800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2885(3)
_cell_length_b                   12.7238(5)
_cell_length_c                   19.7297(7)
_cell_measurement_reflns_used    8483
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.52
_cell_volume                     2042.63(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0309
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29948
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.103
_diffrn_reflns_theta_min         1.915
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker APEX3, SAINT and SADABS, V8.37A; Bruker AXS Inc., 
Madison, Wisconsin, USA
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             956
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0335P)^2^+1.2244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4841
_reflns_number_total             6013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05534g2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059360--7059361.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059361
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              26452