Metalloporphyrin-based inclusion materials: exploiting ligating topologies and hydrogen-bonding backbones in generating new supramolecular architectures.
Kumar, D. Krishna; Das, Amitava; Dastidar, Parthasarathi; Inorganic chemistry 46 (2007) 7351–7361; doi:10.1021/ic0702163

data_4338891
_publ_section_title
;
 Metalloporphyrin-based inclusion materials: exploiting ligating
 topologies and hydrogen-bonding backbones in generating new
 supramolecular architectures.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7351
_journal_page_last               7361
_journal_paper_doi               10.1021/ic0702163
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C158 H122 N21 O6 Zn3'
_chemical_formula_weight         2606.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.6800(10)
_cell_angle_beta                 91.1970(10)
_cell_angle_gamma                93.4930(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3651(8)
_cell_length_b                   17.5105(10)
_cell_length_c                   28.9961(17)
_cell_measurement_temperature    298(2)
_cell_volume                     6764.0(7)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            78134
_diffrn_reflns_theta_full        28.29
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_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.7971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       RECTANGULAR-ROD
_exptl_crystal_F_000             2710
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.519
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     1665
_refine_ls_number_reflns         31309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+1.0181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                22287
_reflns_number_total             31309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0702163-file001.cif
_cod_data_source_block           upordmfm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338891