Vanadyl Tetrakis(pentafluorophenyl)porphyrin Dichloromethane Solvate
Duval, Hugues; Bulach, Véronique; Fischer, Jean; Weiss, Raymond; Acta Crystallographica Section C 54 (1998) 1781–1784; doi:10.1107/S0108270198008038

data_2007946
_publ_section_title
;
 Vanadyl Tetrakis(pentafluorophenyl)porphyrin Dichloromethane Solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1781
_journal_page_last               1784
_journal_paper_doi               10.1107/S0108270198008038
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[V O (C44 H8 F20 N4) ].C H2 Cl2'
_chemical_formula_moiety         'C44 H8 F20 N4 O V , C H2 Cl2'
_chemical_formula_structural     '[(VO)TPFPP].(CH2Cl2)'
_chemical_formula_sum            'C45 H10 Cl2 F20 N4 O V'
_chemical_formula_weight         1124.42
_chemical_name_common            'vanadyl m\'esopentafluorophenylporphyrine'
_chemical_name_systematic
;[(5,10,15,20-tetrapentafluorophenylporphyrinato)-oxo-vanadium(IV)]
 dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.458(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.070(2)
_cell_length_b                   11.328(2)
_cell_length_c                   26.375(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      18.5
_cell_volume                     4120.0(11)
_computing_cell_refinement       CAD-4_EXPRESS
_computing_data_collection       CAD-4_EXPRESS_(Enraf-Nonius,_1994)
_computing_data_reduction        MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN_(Fair,_1990)
_computing_structure_solution    SIR_(Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_device_type  Enraf_Nonius_MACH3
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10108
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   psi_scan_(North_et_al.,_1968)
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.108
_refine_ls_goodness_of_fit_ref   1.479
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     658
_refine_ls_number_reflns         6504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0064Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.105
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                6504
_reflns_number_total             9900
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            gs1004.cif
_cod_data_source_block           VOPFPP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/[\s^2^(Fo^2^) +
0.0064Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0064Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4119.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C45 H10 N4 O F20 Cl2 V'
_cod_database_code               2007946