New porphyrinoids: vanadyl(IV) complexes of meso-aryl-substituted corrphycene and 10-oxocorrole ligands.
Bröring, Martin; Hell, Christian; Brégier, Frédérique; Burghaus, Olaf; Tejero, Esther Cónsul; Inorganic chemistry 46 (2007) 5477–5479; doi:10.1021/ic700844p

data_4333377
_publ_section_title
;
 New porphyrinoids: vanadyl(IV) complexes of meso-aryl-substituted
 corrphycene and 10-oxocorrole ligands.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5477
_journal_page_last               5479
_journal_paper_doi               10.1021/ic700844p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C51 H58 Cl2 N4 O V'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 86.758(3)
_cell_angle_gamma                68.991(2)
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_cell_length_a                   13.373(2)
_cell_length_b                   13.387(2)
_cell_length_c                   13.988(2)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.251
_cell_measurement_theta_min      4.361
_cell_volume                     2234.0(6)
_computing_cell_refinement       'SAINT-NT V6.0'
_computing_data_collection       'SMART-NT V5.6'
_computing_data_reduction        'SAINT-NT V6.0'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'XSHELL in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart Apex with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_number            41886
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.252
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7868
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_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0897P)^2^+3.4441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                6983
_reflns_number_total             7868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700844psup1.cif
_cod_data_source_block           ch4ec
_cod_depositor_comments
'Adding full bibliography for 4333377--4333378.cif.'
_cod_original_cell_volume        2233.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333377