Steric control of the reactivity of moderately hindered tris(pyrazolyl)borates with copper(II) salts †
Chia, Li Mei Lindy; Radojevic, Sanja; Scowen, Ian J.; McPartlin, Mary; Halcrow, Malcolm A.; Journal of the Chemical Society, Dalton Transactions  (2000) 133–; doi:10.1039/a907258f

data_7008946
_publ_section_title
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 Steric control of the reactivity of moderately hindered
 tris(pyrazolyl)borates with copper(II) salts&#x200A;&#x2020;
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_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              133
_journal_paper_doi               10.1039/a907258f
_journal_year                    2000
_chemical_formula_sum            'C45 H66 B Cu N10'
_chemical_formula_weight         821.43
_chemical_name_systematic
; 
[5-Cyclohexylpyrazole][5-cyclohexylpyrazolato][hydrido-tris-{3-cyclohexyl-
pyrazol-1-yl}borato]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.435(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4095(17)
_cell_length_b                   21.315(4)
_cell_length_c                   18.692(4)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      11.00
_cell_measurement_theta_min      2.24
_cell_volume                     4525.3(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.1614
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7882
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.96203
_exptl_absorpt_correction_T_min  0.24587
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6306
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1108P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                2084
_reflns_number_total             6306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907258f.txt
_cod_data_source_block           sy345/lc80
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4525.5(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7008946