3{5}-tert-Butylpyrazole is a ditopic receptor for zinc(ii) halidesElectronic supplementary information (ESI) available: tabulated and plotted NMR data for 1‒3 in the presence and absence of added NBun4X (X‒ = Cl‒, Br‒, I‒, BF4‒). See http://www.rsc.org/suppdata/cc/b2/b200551b/
Liu, Xiaoming; Kilner, Colin A.; Halcrow, Malcolm A.; Chemical Communications  (2002) 704–; doi:10.1039/b200551b

data_7114139
_publ_section_title
;
 3{5}-tert-Butylpyrazole is a ditopic receptor for zinc(ii)
 halidesElectronic supplementary information (ESI) available: tabulated
 and plotted NMR data for 1--3 in the presence and absence of added NBun4X
 (X-- = Cl--, Br--, I--, BF4--). See
 http://www.rsc.org/suppdata/cc/b2/b200551b/
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              704
_journal_paper_doi               10.1039/b200551b
_journal_year                    2002
_chemical_formula_moiety         'C21 H36 Br N6 Zn, Br, 0.5[C5 H12]'
_chemical_formula_sum            'C23.5 H42 Br2 N6 Zn'
_chemical_formula_weight         633.82
_chemical_name_systematic
; 
Bromo-tris[5-tertbutylpyrazole]zinc(II) bromide hemipentane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 114.9379(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3353(2)
_cell_length_b                   10.5568(2)
_cell_length_c                   18.4428(2)
_cell_measurement_reflns_used    38904
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.61
_cell_volume                     3060.45(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Area detector scans'
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38904
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    3.434
_exptl_absorpt_correction_T_max  0.5325
_exptl_absorpt_correction_T_min  0.4256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lath
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+1.6460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                5705
_reflns_number_total             7008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200551b.txt
_cod_data_source_block           xl1108b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23.50 H42 Br2 N6 Zn'
_cod_database_code               7114139