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_7204066
_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 Co0.9 F6 N16 Ni1.1'
_chemical_formula_weight         1331.59
_space_group_IT_number           124
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      124
_symmetry_space_group_name_Hall  '-P 4 2c'
_symmetry_space_group_name_H-M   'P 4/m c c'
_audit_creation_date             'Thu Nov 19 13:02:53 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.226(2)
_cell_length_b                   14.226(2)
_cell_length_c                   6.414(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1298.1(3)
_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    SAPI91
_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  6.35
_diffrn_reflns_av_sigmaI/netI    0.099
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1113
_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    1.405
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             670.10
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       0.041(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.138
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     72
_refine_ls_number_reflns         436
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0701
_refine_ls_shift/esd_max         0.0343
_refine_ls_shift/esd_mean        0.0064
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0727
_reflns_number_observed          436
_reflns_number_total             664
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b100043h.txt
_cod_data_source_block           co1ni1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|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) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1298.0699
_cod_original_sg_symbol_H-M      'P 4/m c c  '
_cod_original_formula_sum        'C64 H32 As Co0.90 F6 N16 Ni1.10 '
_cod_database_code               7204066