Di-μ-fluoro-bis[(acetonitrile){<i>N</i>,<i>N</i>'-bis[(dimethylamino)(morpholino)methylene]propane-1,3-diamine}copper(II)] bis(hexafluorophosphate): the first di-μ-fluoro-bridged dicopper bisguanidine compound
Herres‒Pawlis, Sonja; Flörke, Ulrich; Henkel, Gerald; Acta Crystallographica Section E 62 (2006) m2138–m2140; doi:10.1107/S1600536806030972

data_2210114
_publ_section_title
;Di-\m-fluoro-bis[(acetonitrile){<i>N</i>,<i>N</i>'-bis[(dimethylamino)(morpholino)methylene]propane-1,3-diamine}copper(II)]
 bis(hexafluorophosphate): the first di-\m-fluoro-bridged dicopper
 bisguanidine compound
;
_journal_coeditor_code           BT2161
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2138
_journal_page_last               m2140
_journal_paper_doi               10.1107/S1600536806030972
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C15 H31 N6 O2) F2 (C2 H3 N)2] (P F6)2'
_chemical_formula_moiety         'C38 H74 Cu2 F2 N14 O4 2+, 2P F6 -'
_chemical_formula_sum            'C38 H74 Cu2 F14 N14 O4 P2'
_chemical_formula_weight         1246.13
_chemical_name_systematic
;
Di-\m-fluoro-
bis[(acetonitrile){N,N'-bis[(dimethylamino)(morpholino)methylene]propane-
1,3-diamine}copper(II)] bis(hexafluorophosphate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.595(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1872(11)
_cell_length_b                   19.1481(19)
_cell_length_c                   12.2954(12)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.43
_cell_volume                     2632.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22595
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  430
_diffrn_standards_number         2806
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8074
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6619
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0369P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                3786
_reflns_number_total             6619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2161.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210114
_cod_database_fobs_code          2210114