<i>trans</i>-Bis(hexafluoroantimonato)(phthalocyaninato)copper(II)
Gardberg, Anna S.; Ibers, James A.; Acta Crystallographica Section C 57 (2001) 528–529; doi:10.1107/S0108270101001561

data_2011952
_publ_section_title
;
 <i>trans</i>-Bis(hexafluoroantimonato)(phthalocyaninato)copper(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              528
_journal_page_last               529
_journal_paper_doi               10.1107/S0108270101001561
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C32 H16 N8) (Sb F6)2]'
_chemical_formula_moiety         'C32 H16 Cu F12 N8 Sb2'
_chemical_formula_sum            'C32 H16 Cu F12 N8 Sb2'
_chemical_formula_weight         1047.57
_chemical_name_systematic
;
trans-bis(hexafluoroantimonato-F)(phthalocyaninato-
\k^4^N^29^,N^30^,N^31^,N^32^)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.528(9)
_cell_angle_beta                 101.917(9)
_cell_angle_gamma                99.127(9)
_cell_formula_units_Z            1
_cell_length_a                   8.596(4)
_cell_length_b                   9.150(5)
_cell_length_c                   10.724(5)
_cell_measurement_reflns_used    1358
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.71
_cell_measurement_theta_min      2.262
_cell_volume                     812.3(7)
_computing_cell_refinement       'SAINT+ (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT+
_computing_molecular_graphics    'XP in SHELXTL'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area-detector'
_diffrn_measurement_method       '0.3\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .085
_diffrn_reflns_av_sigmaI/netI    .119
_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            7294
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  .920
_exptl_absorpt_correction_T_min  .815
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'face-indexed correction [XPREP and SADABS, both in SMART (Bruker, 1999)]'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             503
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .04
_refine_diff_density_max         2.49
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          .114
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc  w = 1/[\s^2^(Fo^2^)+(0.04Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .150
_reflns_number_gt                1855
_reflns_number_total             2880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1164.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2011952
_cod_database_fobs_code          2011952