Selective synthesis of cyclic alcohols from cycloalkanes using nickel(ii) complexes of tetradentate amidate ligands
Rajeev, Anjana; Muthuramalingam, Sethuraman; Sankaralingam, Muniyandi; RSC Advances 14 (2024) 30440–30451; doi:10.1039/D4RA05222F

data_7249370
_publ_section_title
;
 Selective synthesis of cyclic alcohols from cycloalkanes using nickel(ii)
 complexes of tetradentate amidate ligands
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              30440
_journal_page_last               30451
_journal_paper_doi               10.1039/D4RA05222F
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C28 H28 Cl2 N6 Ni O9'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2024-07-18 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                87.684(2)
_cell_angle_beta                 77.714(2)
_cell_angle_gamma                72.944(2)
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_cell_length_a                   10.8951(6)
_cell_length_b                   12.6583(7)
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_cell_measurement_theta_max      27.5240
_cell_measurement_theta_min      2.8302
_cell_volume                     1652.77(16)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
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_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52485
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.31
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.808
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.451
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_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.200
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_refine_diff_density_max         1.250
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7553
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0708
_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^)+(0.1575P)^2^+3.5539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6818
_reflns_number_total             7553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra05222f2.cif
_cod_data_source_block           MSAR13_2on
_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/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 
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_cod_database_code               7249370
_shelx_res_checksum              8107