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_7042051
_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 Br1 N2 Ni1'
_chemical_formula_sum            'C27 H35 Br N2 Ni'
_chemical_formula_weight         526.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 94.406(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1581(5)
_cell_length_b                   10.2051(4)
_cell_length_c                   14.2066(7)
_cell_measurement_reflns_used    6701
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.691
_cell_measurement_theta_min      2.421
_cell_volume                     2624.78(18)
_computing_data_collection
;
 CRYSALISPRO (Rigaku Oxford Diffraction, 2015)
;
_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      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'Agilent Technologies Opal detector'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'microfocus source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37112
_diffrn_reflns_theta_full        34.06
_diffrn_reflns_theta_max         34.76
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.3315
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.25
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    140
_refine_ls_number_parameters     280
_refine_ls_number_reflns         10655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0039
_refine_ls_shift/su_mean         0.0001
_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          0.0383
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                6189
_reflns_number_total             10655
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6dt04811k2.cif
_cod_data_source_block           3
_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.
;
_cod_original_formula_sum        'C27 H35 Br1 N2 Ni1'
_cod_database_code               7042051