Preparation and characterization of phthalocyanine-based organic alloy CoxNi1 − xPc(AsF6)0.5 (0 ≤ x ≤ 1)
Ding, Yuqin; Simonyan, Mkhital; Yonehara, Yukako; Uruichi, Mikio; Yakushi, Kyuya; Journal of Materials Chemistry 11 (2001) 1469–; doi:10.1039/b100043h

data_7204067
_publ_section_title
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 Preparation and characterization of phthalocyanine-based organic alloy
 CoxNi1 &#x2212; xPc(AsF6)0.5 (0 &#x2264; x &#x2264; 1)
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_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1469
_journal_paper_doi               10.1039/b100043h
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C64 H32 As Co0.5 F6 N16 Ni1.5'
_chemical_formula_weight         1331.49
_space_group_IT_number           30
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      30
_symmetry_space_group_name_Hall  'P 2 -2bc'
_symmetry_space_group_name_H-M   'P n c 2'
_audit_creation_date             'Wed Nov 18 15:52:05 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.033(4)
_cell_length_b                   28.54(1)
_cell_length_c                   6.435(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2577.2(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI90
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_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  0.00
_diffrn_reflns_av_sigmaI/netI    0.091
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2276
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1341.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       0.0116(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.709
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     388
_refine_ls_number_reflns         1739
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0677
_refine_ls_shift/esd_max         2.1676
_refine_ls_shift/esd_mean        0.2763
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0881
_reflns_number_observed          1739
_reflns_number_total             2276
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b100043h.txt
_cod_data_source_block           co1ni2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00016|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) + 0.00016|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2576.8101
_cod_original_sg_symbol_H-M      'P n c 2    '
_cod_original_formula_sum        'C64 H32 As Co0.50 F6 N16 Ni1.50 '
_cod_database_code               7204067