2,6-Bis(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)pyridine and its octahedral copper complex
Danielraj, Paulraj; Varghese, Babu; Sankararaman, S.; Acta Crystallographica Section C 66 (2010) m366–m370; doi:10.1107/S010827011004223X

data_2017883
_publ_section_title
;
 2,6-Bis(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)pyridine and its
 octahedral copper complex
;
_journal_coeditor_code           FG3196
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m366
_journal_page_last               m370
_journal_paper_doi               10.1107/S010827011004223X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (B F4) (C5 H5 N) (C23 H19 N7) (H2 O)] B F4'
_chemical_formula_moiety         'C28 H26 B1 Cu F4 N8 O +, B F4 -'
_chemical_formula_sum            'C28 H26 B2 Cu F8 N8 O'
_chemical_formula_weight         727.73
_chemical_name_systematic
;
aqua[2,6-bis(1-benzyl-1<i>H</i>-1,2,3-triazol-4-
yl)pyridine](pyridine)(tetrafluoroborato)copper(II) tetrafluoroborate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                88.56(3)
_cell_angle_beta                 84.76(3)
_cell_angle_gamma                87.36(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2990(17)
_cell_length_b                   12.956(3)
_cell_length_c                   14.520(3)
_cell_measurement_reflns_used    5323
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.8
_cell_volume                     1552.7(6)
_computing_cell_refinement
;
APEX2 (Bruker, 2004) and SAINT (Bruker, 2004)
;
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction
;
SAINT (Bruker, 2004) and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP3 (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker Kappa APEX2 CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20211
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.605
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7222
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0585P)^2^+1.7736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                4381
_reflns_number_total             7222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3196.cif
_cod_data_source_block           II
_cod_original_cell_volume        1552.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2017883
_cod_database_fobs_code          2017883