Copper(II) complexes of 2,6-bis(3-tert-butylpyrazol-1-yl)pyridine
Nayan K. Solanki; Eric J. L. McInnes; David Collison; Colin A. Kilner; John E. Davies; Malcolm A. Halcrow; J. Chem. Soc., Dalton Trans.  (2002) 1625–1630; doi:10.1039/b111210b

data_7011397
_publ_section_title
;
 Copper(II) complexes of 2,6-bis(3-tert-butylpyrazol-1-yl)pyridine
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1625
_journal_page_last               1630
_journal_paper_doi               10.1039/b111210b
_journal_year                    2002
_chemical_formula_moiety         'C38 H54 Cl2 Cu2 N10 O2, 2[B F4]'
_chemical_formula_sum            'C38 H54 B2 Cl2 Cu2 F8 N10 O2'
_chemical_formula_weight         1054.51
_chemical_name_systematic
; 
Dichlorodiaquabis[2,6-bis(3-tert-butylpyrazolyl)pyridine]dicopper(II) 
ditetrafluoroborate 
;
_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                 96.36(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.347(15)
_cell_length_b                   11.521(7)
_cell_length_c                   19.455(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_volume                     2305(4)
_computing_cell_refinement       'Rigaku control software'
_computing_data_collection       'Rigaku control software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'Siemens SHELXTL (Sheldrick, 1987)'
_computing_publication_material  'Siemens SHELXTL (Sheldrick, 1987)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7-R'
_diffrn_measurement_method       omega-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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4291
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.65
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Amber
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       Block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0473P)^2^+1.9267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                3468
_reflns_number_total             4054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111210b.txt
_cod_data_source_block           mh9711
_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        2305.0(41)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7011397