Cyclotrimerization of alkynes catalyzed by a self-supported cyclic tri-nuclear nickel(0) complex with α-diimine ligands.
Shen, Lingyi; Zhao, Yanxia; Luo, Qiong; Li, Qian-Shu; Liu, Bin; Redshaw, Carl; Wu, Biao; Yang, Xiao-Juan; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4643–4649; doi:10.1039/c9dt00819e

data_7049377
_publ_section_title
;
 Cyclotrimerization of alkynes catalyzed by a self-supported cyclic
 tri-nuclear nickel(0) complex with \a-diimine ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4643
_journal_page_last               4649
_journal_paper_doi               10.1039/c9dt00819e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C60 H72 N6 Ni3'
_chemical_formula_weight         1053.36
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-14 deposited with the CCDC.    2019-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   21.285(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0625
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        25.197
_diffrn_reflns_theta_max         25.197
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.063
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_exptl_absorpt_correction_T_min  0.7410
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
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_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7050
_reflns_number_total             9824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00819e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049375--7049377.cif.
;
_cod_original_cell_volume        5480.9(13)
_cod_database_code               7049377
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.816
_shelx_res_checksum              50389