Gadolinium(III) Bicyclic Phthalocyanine
Janczak, J.; Kubiak, R.; Acta Crystallographica Section C 51 (1995) 2039–2042; doi:10.1107/S0108270195005300

data_2004017
_publ_section_title
;
 Gadolinium(III) Bicyclic Phthalocyanine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2039
_journal_page_last               2042
_journal_paper_doi               10.1107/S0108270195005300
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C48 H24 Gd N13'
_chemical_formula_weight         940.1
_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_type_scat_source           'SHELXTL93 (Sheldrick, 1993)'
_cell_angle_alpha                75.62(3)
_cell_angle_beta                 86.00(3)
_cell_angle_gamma                65.12(3)
_cell_formula_units_Z            2
_cell_length_a                   11.683(2)
_cell_length_b                   12.388(3)
_cell_length_c                   15.978(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2030.5(9)
_diffrn_measurement_device       'KUMA KM-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10989
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      1.53
_exptl_crystal_density_method    'flotation in?'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.51
_refine_diff_density_min         -0.59
_refine_ls_extinction_coef       \c=0.0002(1)
_refine_ls_extinction_method     F~c~=F(1+0.002\cF^2^/sin2\q)^-1/4^
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     656
_refine_ls_number_reflns         4736
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          4736
_reflns_number_total             6410
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ka1117.cif
_cod_data_source_block           ka1117a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2030.5(6)
_cod_database_code               2004017