Dynamic behaviour attributed to chiral carbohydrate substituents of N-heterocyclic carbene ligands in square planar nickel complexes.
Shibata, Teppei; Ito, Satoru; Doe, Matsumi; Tanaka, Rika; Hashimoto, Hideki; Kinoshita, Isamu; Yano, Shigenobu; Nishioka, Takanori; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6778–6784; doi:10.1039/c0dt01833c

data_7016024
_publ_section_title
;
 Dynamic behaviour attributed to chiral carbohydrate substituents of
 N-heterocyclic carbene ligands in square planar nickel complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6778
_journal_page_last               6784
_journal_paper_doi               10.1039/c0dt01833c
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C36 H48 Br2 N4 Ni O18 '
_chemical_formula_sum            'C36 H48 Br2 N4 Ni O18'
_chemical_formula_weight         1043.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.938(5)
_cell_length_b                   15.996(6)
_cell_length_c                   22.585(8)
_cell_measurement_reflns_used    10979
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     4674(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      193.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36217
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.05
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 4739 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.011(9)
_refine_ls_extinction_coef       220(31)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10593
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.0041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.8000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                7115
_reflns_number_total             10593
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0dt01833c.txt
_cod_data_source_block           '__NiBr2magi2'
_cod_original_formula_sum        'C36 H48 Br2 N4 Ni O18 '
_cod_database_code               7016024