Acetato(methanol)[<i>N</i>-phenyl-<i>N,N</i>-bis(2-pyridylmethyl)amine]copper(II) hexafluorophosphate
Nielsen, Anne; Bond, Andrew D.; McKenzie, Christine J.; Acta Crystallographica Section E 61 (2005) m478–m480; doi:10.1107/S160053680500348X

data_2205307
_publ_section_title
;Acetato(methanol)[<i>N</i>-phenyl-<i>N,N</i>-bis(2-pyridylmethyl)amine]copper(II)
 hexafluorophosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m478
_journal_page_last               m480
_journal_paper_doi               10.1107/S160053680500348X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C2 H3 O2) (C H4 O) (C18 H17 N3)] P F6'
_chemical_formula_moiety         'C21 H24 Cu N3 O3 +, F6 P -'
_chemical_formula_sum            'C21 H24 Cu F6 N3 O3 P'
_chemical_formula_weight         574.94
_chemical_name_systematic
;
Acetato(methanol)[N-phenyl-N,N-bis(2-pyridylmethyl)amine]copper(II)
hexafluorophosphate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8196(7)
_cell_length_b                   18.4938(8)
_cell_length_c                   13.5023(6)
_cell_measurement_reflns_used    6956
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.86
_cell_volume                     4699.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker--Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            76538
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         3.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7042
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0551P)^2^+4.6723P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                5365
_reflns_number_total             7042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6362.cif
_cod_data_source_block           I
_cod_database_code               2205307
_cod_database_fobs_code          2205307