β Metal-free phthalocyanine
Shinya Matsumoto; Keiji Matsuhama; Jin Mizuguchi; Acta Crystallographica Section C 55 (1999) 131–133; doi:10.1107/S0108270198011020

data_2008099
_publ_contact_author
;
Prof. Jin Mizuguchi
Department of Applied Physics
Faculty of Engineering
Yokohama National University
79-5 Tokiwadai, Hodogaya-ku
240-8501 Yokohama, Japan
;
_publ_section_title
;
 \b Metal-free phthalocyanine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              131
_journal_page_last               133
_journal_paper_doi               10.1107/S0108270198011020
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C32 H18 N8'
_chemical_formula_sum            'C32 H18 N8'
_chemical_formula_weight         514.55
_chemical_name_systematic        '\b phthalocyanine'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 121.98(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.870(7)
_cell_length_b                   4.731(7)
_cell_length_c                   14.813(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     1181(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction
'teXsan (Molecular Science Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII  (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3149
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        -0.94
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ' (North et al., 1968)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      1.443
_exptl_crystal_description       prism
_exptl_crystal_F_000             532.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.007(4)
_refine_ls_extinction_method
;
 Zachariasen (1967) type 2 Gaussian isotropic
;
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_obs   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_obs          0.0552
_refine_ls_shift/esd_max         0.0080
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00099|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0688
_refine_ls_wR_factor_obs         0.0592
_reflns_number_observed          1868
_reflns_number_total             3037
_reflns_observed_criterion       >sigma(I)
_cod_data_source_file            oa1066.cif
_cod_data_source_block           MfPc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00099|Fo|^2^]' 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) + 0.00099|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1181.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2008099
_cod_database_fobs_code          2008099