1-D Infinite Array of Metalloporphyrin Cages
Long Pan; Xiaoying Huang; Hoa-Loan N. Phan; T. J. Emge; Jing Li; Xiaotai Wang; Inorganic Chemistry 43 (2004) 6878–6880; doi:10.1021/ic049141i

data_4311896
_publ_section_title
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 1-D Infinite Array of Metalloporphyrin Cages
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6878
_journal_page_last               6880
_journal_paper_doi               10.1021/ic049141i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         '[Co3(dpydpp)3].4DMF'
_chemical_formula_sum            'C138 H106 Co3 N22 O4'
_chemical_formula_weight         2313.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.1680(10)
_cell_angle_beta                 104.6650(10)
_cell_angle_gamma                98.7190(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7984(5)
_cell_length_b                   14.7047(6)
_cell_length_c                   16.5434(7)
_cell_measurement_reflns_used    11563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.010
_cell_measurement_theta_min      4.927
_cell_volume                     2742.0(2)
_computing_cell_refinement       'SAINT+ V6.02A (Bruker-AXS, 2001)'
_computing_data_collection       'SMART (Bruker-AXS, 2001)'
_computing_data_reduction        'SAINT+ V6.02A (Bruker-AXS, 2001)'
_computing_molecular_graphics    'Materials Studio(MCI, 2001)'
_computing_publication_material  'Window Word2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean .8
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX'
_diffrn_measurement_method       '0.3 deg omeg slices'
_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  0.0390
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38630
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2.03 (Bruker-AXS, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1201
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         0.917
_refine_diff_density_min         -0.613
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         16475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                11646
_reflns_number_total             16475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049141isi20040630_030352.cif
_cod_data_source_block           porphco
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               4311896