A solvent-free modification of {2,6-bis[(1,3-di-<i>tert</i>-butylimidazolin-2-ylideneamino)methyl]pyridine}(hydrogen carbonato)copper(II) hexafluoridophosphate
Jones, Peter G.; Hrib, Cristian G.; Petrovic, Dejan; Tamm, Matthias; Acta Crystallographica Section E 63 (2007) m2768–m2768; doi:10.1107/S1600536807051203

data_2215812
_publ_section_title
;A solvent-free modification of
 {2,6-bis[(1,3-di-<i>tert</i>-butylimidazolin-2-ylideneamino)methyl]pyridine}(hydrogen
 carbonato)copper(II) hexafluoridophosphate
;
_journal_coeditor_code           BT2543
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2768
_journal_page_last               m2768
_journal_paper_doi               10.1107/S1600536807051203
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C H O3) (C29 H47 N7)] P F6'
_chemical_formula_moiety         'C30 H48 Cu N7 O3 + , P F6 -'
_chemical_formula_sum            'C30 H48 Cu F6 N7 O3 P'
_chemical_formula_weight         763.26
_chemical_name_systematic
;{2,6-bis[(1,3-di-tert-butylimidazolin-2-ylideneamino)methyl]pyridine}(hydrogen
carbonato)copper(II)
 hexafluoridophosphate
;
_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                109.619(3)
_cell_angle_beta                 101.729(4)
_cell_angle_gamma                94.164(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0309(12)
_cell_length_b                   13.824(2)
_cell_length_c                   15.654(2)
_cell_measurement_reflns_used    8159
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1781.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33075
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9438
_exptl_absorpt_correction_T_min  0.8676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         8789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0337P)^2^+1.4465P] where P=(Fo^2^+2Fc^2^)3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                6166
_reflns_number_total             8789
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2543.cif
_cod_data_source_block           I
_cod_original_cell_volume        1781.2(4)
_cod_database_code               2215812
_cod_database_fobs_code          2215812