Synthesis, Structural Investigation, and Solid-State Properties of Iodine-Doped Zirconium Diphthalocyanine, [ZrPc2]I3.I2
Jan Janczak; Inorganic Chemistry 42 (2003) 3549–3558; doi:10.1021/ic020717i

data_4313682
_publ_contact_author
;
            Jan Janczak
            Insitute of Low Temperature and Structure Research,
            Polsih Academy of Sciences,
            P.O.Box 1410, 50-950 Wroclaw, Poland
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_publ_contact_author_email       janczak@int.pan.wroc.pl
_publ_section_title
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 Synthesis, Structural Investigation, and Solid-State Properties of
 Iodine-Doped Zirconium Diphthalocyanine, [ZrPc2]I3.I2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3549
_journal_page_last               3558
_journal_paper_doi               10.1021/ic020717i
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C64 H32 I5 N16 Zr'
_chemical_formula_sum            'C64 H32 I5 N16 Zr'
_chemical_formula_weight         1750.78
_chemical_melting_point          decompsition
_chemical_name_common            'zriconinum diphthalocyanine'
_chemical_name_systematic
;
   Zirconium diphthalocyanine triiodide diiodine
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7350(10)
_cell_length_b                   25.023(5)
_cell_length_c                   17.440(3)
_cell_measurement_reflns_used    3095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     2899.4(9)
_computing_cell_refinement       'KUMA KM-4 CCD software'
_computing_data_collection       'KUMA KM-4 CCD software'
_computing_data_reduction        'KUMA KM-4 CCD software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22932
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_count 'after every 40 images'
_diffrn_standards_number         'one image'
_exptl_absorpt_coefficient_mu    2.910
_exptl_absorpt_correction_T_max  0.6224
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed, SHELXTL (Sheldrick, 1990)
;
_exptl_crystal_colour            black-violet
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_meas      2.00
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                3095
_reflns_number_total             6527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020717i.cif
_cod_data_source_block           zrpci260
_cod_depositor_comments
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The following automatic conversions were performed:
data name '_publ_contact_email' replaced with
'_publ_contact_author_email' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4313682