Tetrakis[1-(3-chloropropyl)-1,2,4-triazole-κ<i>N</i>^4^]bis(tetrafluoroborato-κ<i>F</i>)copper(II)
Mills, Allison M.; Flinzner, Kristel; Stassen, Arno F.; Haasnoot, Jaap G.; Spek, Anthony L.; Acta Crystallographica Section C 58 (2002) m243–m245; doi:10.1107/S0108270102003086

data_2012635
_publ_section_title
Tetrakis[1-(3-chloropropyl)-1,2,4-triazole-\k<i>N</i>^4^]bis(tetrafluoroborato-\k<i>F</i>)copper(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m243
_journal_page_last               m245
_journal_paper_doi               10.1107/S0108270102003086
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (B F4)2 (C5 H8 Cl1 N3)4 ]'
_chemical_formula_moiety         'C20 H32 B2 Cl4 Cu F8 N12'
_chemical_formula_sum            'C20 H32 B2 Cl4 Cu F8 N12'
_chemical_formula_weight         819.54
_chemical_name_systematic
;
Tetrakis[1-(3-chloropropyl)-1,2,4-triazole-
\kN^4^]bis(tetrafluoroborato)copper(II)
;
_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
_cell_angle_alpha                72.1540(8)
_cell_angle_beta                 78.6200(9)
_cell_angle_gamma                88.3480(15)
_cell_formula_units_Z            2
_cell_length_a                   8.8647(2)
_cell_length_b                   13.3168(3)
_cell_length_c                   15.1469(4)
_cell_measurement_reflns_used    60147
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     1667.63(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26534
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7607
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0577P)^2^+1.2707P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                5574
_reflns_number_total             7607
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1102.cif
_cod_data_source_block           I
_cod_database_code               2012635
_cod_database_fobs_code          2012635