Characteristics of Five-Coordinate Nickel-Cysteine Centers
Patrick J. Desrochers; Russell W. Cutts; Phillip K. Rice; Melissa L. Golden; James B. Graham; Tosha M. Barclay; A. W. Cordes; Inorganic Chemistry 38 (1999) 5690–5694; doi:10.1021/ic990059a

data_4322491
_publ_section_title
;
 Characteristics of Five-Coordinate Nickel-Cysteine Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5690
_journal_page_last               5694
_journal_paper_doi               10.1021/ic990059a
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'Ni S O3 N7 C21 B H36 '
_chemical_formula_sum            'C21 H36 B N7 Ni O3 S'
_chemical_formula_weight         536.2
_chemical_name_systematic
;
 O-ethylcysteinato(hydrotris(3,5-dimethyl-1-pyrazolyl)borato)nickel(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 117.991(16)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.8145(18)
_cell_length_b                   24.201(6)
_cell_length_c                   7.9925(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.00
_cell_measurement_theta_min      13.00
_cell_volume                     1334.7(5)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6352
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.9434
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             567.9
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.67
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         2409
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0016F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.067
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          2410
_reflns_number_total             2982
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic990059a.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0016F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0016F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'Ni S O3 N7 C21 B H36 '
_cod_database_code               4322491