(Tetraphenylporphyrinato)hafnium(IV) Diacetate Acetonitrile Solvate
Huhmann, J. L.; Rath, N. P.; Corey, J. Y.; Acta Crystallographica Section C 52 (1996) 2486–2488; doi:10.1107/S0108270196007780

data_2005497
_publ_section_title
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 (Tetraphenylporphyrinato)hafnium(IV) Diacetate Acetonitrile Solvate
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2486
_journal_page_last               2488
_journal_paper_doi               10.1107/S0108270196007780
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Hf (C2 H3 O2)2 (C44 H28 N4)] , C H3 C N'
_chemical_formula_moiety         'C48 H34 Hf N4 O4,C2 H3 N'
_chemical_formula_sum            'C50 H37 Hf N5 O4'
_chemical_formula_weight         950.34
_chemical_name_systematic
;
 ?
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.754(9)
_cell_length_b                   16.129(7)
_cell_length_c                   14.990(5)
_cell_measurement_reflns_used    2856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      1.73
_cell_volume                     4177(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SHELXTL-V5.0 (Sheldrick, 1994)'
_computing_molecular_graphics    SHELXTL-V5.0
_computing_publication_material  SHELXTL-V5.0
_computing_structure_refinement  SHELXTL-V5.0
_computing_structure_solution    SHELXTL-V5.0
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w 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  0.1057
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8512
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count
'measured at start and end of data collection'
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type
'Semi-empirical, from equiv. refl. (XEMP SHELXTL-5.0; Sheldrick, 1994)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    none
_exptl_crystal_description       Needles
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.653
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.376
_refine_ls_goodness_of_fit_obs   1.527
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.448
_refine_ls_restrained_S_obs      1.524
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_obs          0.0780
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0150P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1096
_refine_ls_wR_factor_obs         0.0920
_reflns_number_observed          2403
_reflns_number_total             3653
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1145.cif
_cod_data_source_block           jyc895
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0150P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0150P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4177.(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2005497