Bis(phthalocyaninato)erbium (α1 Phase)
Ostendorp, G.; Werner, J.-P.; Homborg, H.; Acta Crystallographica Section C 51 (1995) 1125–1128; doi:10.1107/S0108270195000126

data_2003573
_publ_section_title
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 Bis(phthalocyaninato)erbium (\a1 Phase)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1125
_journal_page_last               1128
_journal_paper_doi               10.1107/S0108270195000126
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'Er(C32 H16 N8)2'
_chemical_formula_sum            'C64 H32 Er N16'
_chemical_formula_weight         1192.32
_chemical_name_common            Bis(phthalocyaninato)erbium
_chemical_name_systematic
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 Bis[29H,31H-phthalocyaninato-N^29^,N^30^,N^31^,N^32^]erbium
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.907(5)
_cell_length_b                   19.907(5)
_cell_length_c                   6.430(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.00
_cell_measurement_theta_min      8.00
_cell_volume                     2548(2)
_computing_cell_refinement       'CAD4-PC (Enraf-Nonius)'
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Enraf-Nonius CAD4-Turbo four-circle
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2288
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.625
_refine_diff_density_min         -.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.274
_refine_ls_goodness_of_fit_obs   1.370
_refine_ls_hydrogen_treatment    'H atoms refined using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_restrained_S_obs      1.370
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.1055P)^2^+37.1169P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2013
_refine_ls_wR_factor_obs         0.1831
_reflns_number_observed          462
_reflns_number_total             605
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1021.cif
_cod_data_source_block           erpc2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1055P)^2^+37.1169P]' 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^(Fo^2^)+(0.1055P)^2^+37.1169P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2548.(2)
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               2003573