(Acetonitrile)[2,6-bis(pyrazol-1-yl)pyridine](isonicotinamide)copper(II)–tetrafluoroborate–acetonitrile (1/2/2)
Baum, Gerhard; Blake, Alexander J.; Fenske, Dieter; Hubberstey, Peter; Julio, Carine; Withersby, Matthew A.; Acta Crystallographica Section C 58 (2002) m542–m544; doi:10.1107/S0108270102018097

data_2013034
_publ_section_title
;(Acetonitrile)[2,6-bis(pyrazol-1-yl)pyridine](isonicotinamide)copper(II)--tetrafluoroborate--acetonitrile
 (1/2/2)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m542
_journal_page_last               m544
_journal_paper_doi               10.1107/S0108270102018097
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Cu (C2 H3 N) (C11 H9 N5) (C6 H6 N2 O)] (B F4)2, 2C2 H3 N'
_chemical_formula_moiety         'C19 H18 Cu N8 O 2+, 2B F4 1-, 2C2 H3 N'
_chemical_formula_sum            'C23 H24 B2 Cu F8 N10 O'
_chemical_formula_weight         693.68
_chemical_name_systematic
;
Acetonitrile[2,6-bis(pyrazol-1-yl)pyridine](isonicotinamide)copper(II)--
tetrafluoroborate--acetonitrile (1/2/2)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.1790(16)
_cell_length_b                   22.747(5)
_cell_length_c                   31.752(6)
_cell_measurement_reflns_used    12955
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.5
_cell_volume                     5907(2)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1995)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            19461
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(IPDS; Stoe & Cie, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.115P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.157
_refine_ls_wR_factor_ref         0.175
_reflns_number_gt                4385
_reflns_number_total             6613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1141.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 2ac2ab'
_cod_database_code               2013034
_cod_database_fobs_code          2013034