Axially chiral racemic half-sandwich nickel(ii) complexes by ring-closing metathesis.
Buchowicz, Włodzimierz; Banach, Łukasz; Kamiński, Radosław; Buchalski, Piotr; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3805–3808; doi:10.1039/c6dt04811k

data_7042052
_publ_section_title
;
 Axially chiral racemic half-sandwich nickel(ii) complexes by ring-closing
 metathesis.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3805
_journal_page_last               3808
_journal_paper_doi               10.1039/c6dt04811k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C27 H35 Br N2 Ni, C4 H10 O'
_chemical_formula_sum            'C31 H45 Br N2 Ni O'
_chemical_formula_weight         600.3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
;
 JANA2006, V. Petricek et al., Z. Kristallogr. 2014, 229, 345
;
_audit_update_record
;
2017-01-21 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                60.8915(18)
_cell_angle_beta                 82.3538(18)
_cell_angle_gamma                80.5794(16)
_cell_formula_units_Z            2
_cell_length_a                   11.6986(16)
_cell_length_b                   12.2855(17)
_cell_length_c                   12.3121(17)
_cell_measurement_reflns_used    7295
_cell_measurement_temperature    112
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.4
_cell_volume                     1522.3(4)
_computing_data_collection
;
 APEX2, Bruker AXS, 2016
;
_computing_molecular_graphics
;
 Diamond - Crystal and Molecular Structure Visualization
 Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, Germany
;
_computing_publication_material
;
 JANA2006, V. Petricek et al., Z. Kristallogr. 2014, 229, 345
;
_computing_structure_refinement
;
 JANA2006, V. Petricek et al., Z. Kristallogr. 2014, 229, 345
;
_computing_structure_solution
;
 SUPERFLIP, L. Palatinus, G. Chapuis, J. Appl. Cryst. 2007, 40, 786
;
_diffrn_ambient_temperature      112
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'Bruker AXS APEXII detector'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23733
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1, Bruker AXS
Empirical absorption correction using spherical harmonics
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.3097
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.77
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    180
_refine_ls_number_parameters     325
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                6031
_reflns_number_total             8972
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6dt04811k2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7042051--7042052.cif.
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_cod_database_code               7042052