Bis(2,2'-dipyridylamine)dimethanolcopper(II) hexafluorosilicate
Casellas, Helene; Pevec, Andrej; Kozlevcar, Bojan; Gamez, Patrick; Reedijk, Jan; Acta Crystallographica Section E 61 (2005) m1120–m1122; doi:10.1107/S1600536805014777

data_2205854
_publ_section_title
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 Bis(2,2'-dipyridylamine)dimethanolcopper(II) hexafluorosilicate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1120
_journal_page_last               m1122
_journal_paper_doi               10.1107/S1600536805014777
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C10 H9 N3)2 (C H4 O)2] (Si F6)'
_chemical_formula_moiety         'C22 H26 Cu N6 O2 2+, F6 Si1 2-'
_chemical_formula_sum            'C22 H26 Cu F6 N6 O2 Si'
_chemical_formula_weight         612.12
_chemical_name_systematic
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Bis(2,2'-dipyridylamine)dimethanolcopper(II) hexafluorosilicate
;
_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
_cell_angle_alpha                111.688(2)
_cell_angle_beta                 91.079(2)
_cell_angle_gamma                99.634(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0593(3)
_cell_length_b                   8.4334(3)
_cell_length_c                   9.8099(4)
_cell_measurement_reflns_used    2188
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     608.44(4)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius, 1998)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.055
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w 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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4671
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.7833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             313
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + 0.7099P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                2327
_reflns_number_total             2684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bd6002.cif
_cod_data_source_block           I
_cod_database_code               2205854