Bis[(1-vinyl-1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)methanamine-κ<i>N</i>]copper(II) bis(hexafluoridophosphate)
Schiller, Alexander; Scopelliti, Rosario; Imhof, Wolfgang; Acta Crystallographica Section E 67 (2011) m1845–; doi:10.1107/S1600536811050100

data_2232653
_publ_section_title
;
 Bis[(1-vinyl-1<i>H</i>-imidazol-2-yl-\k<i>N</i>^3^)methanamine-\k<i>N</i>]copper(II)
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           FI2116
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1845
_journal_paper_doi               10.1107/S1600536811050100
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C6 H9 N3)2] (P F6)2'
_chemical_formula_moiety         'C12 H18 Cu N6 2+, 2(F6 P -)'
_chemical_formula_sum            'C12 H18 Cu F12 N6 P2'
_chemical_formula_weight         599.80
_chemical_name_systematic
;
Bis[(1-vinyl-1<i>H</i>-imidazol-2-yl-\k<i>N</i>^3^)methanamine-
\k<i>N</i>]copper(II) bis(hexafluoridophosphate)
;
_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                 96.476(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.543(2)
_cell_length_b                   12.282(2)
_cell_length_c                   8.2793(14)
_cell_measurement_reflns_used    3520
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.42
_cell_volume                     1166.3(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Oxford Diffraction KM-4/Sapphire CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6439
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                1396
_reflns_number_total             1955
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fi2116.cif
_cod_data_source_block           I
_cod_original_cell_volume        1166.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232653
_cod_database_fobs_code          2232653