[5-(Pyridin-2-yl)-1<i>H</i>-tetrazole-κ^2^<i>N</i>^4^,<i>N</i>^5^]bis(triphenylphosphane-κ<i>P</i>)copper(I) tetrafluoridoborate
Lu, Lei; Yang, Ping; Li, Bing; Shi, Lin-Fang; Cao, Hua-Ru; Acta Crystallographica Section E 68 (2012) m1527–; doi:10.1107/S1600536812047605

data_2237065
_publ_section_title
;
 [5-(Pyridin-2-yl)-1<i>H</i>-tetrazole-\k^2^<i>N</i>^4^,<i>N</i>^5^]bis(triphenylphosphane-\k<i>P</i>)copper(I)
 tetrafluoridoborate
;
_journal_coeditor_code           XU5633
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1527
_journal_paper_doi               10.1107/S1600536812047605
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C6 H5 N5) (C18 H15 P)2] B F4'
_chemical_formula_moiety         'C42 H35 Cu N5 P2 +, B F4 -'
_chemical_formula_sum            'C42 H35 B Cu F4 N5 P2'
_chemical_formula_weight         822.05
_chemical_name_systematic
;
[5-(Pyridin-2-yl)-1<i>H</i>-tetrazole-
\k^2^<i>N</i>^4^,<i>N</i>^5^]bis(triphenylphosphane-\k<i>P</i>)copper(I)
tetrafluoridoborate
;
_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           SHELXL-97
_cell_angle_alpha                88.66(3)
_cell_angle_beta                 84.80(3)
_cell_angle_gamma                85.72(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6640(19)
_cell_length_b                   13.052(3)
_cell_length_c                   15.947(3)
_cell_measurement_reflns_used    6566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.0
_cell_volume                     1997.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19069
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_correction_T_min  0.9075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.696
_refine_diff_density_min         -1.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0409P)^2^+3.0232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                4984
_reflns_number_total             8838
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5633.cif
_cod_data_source_block           I
_cod_database_code               2237065
_cod_database_fobs_code          2237065