(Tetraphenylporphyrinato)zirconium(IV) Diacetate
Huhmann, Jean L.; Corey, Joyce Y.; Rath, Nigam P.; Acta Crystallographica Section C 51 (1995) 195–197; doi:10.1107/S0108270194008553

data_2010438
_publ_section_title
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 (Tetraphenylporphyrinato)zirconium(IV) Diacetate
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              195
_journal_page_last               197
_journal_paper_doi               10.1107/S0108270194008553
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C49 H36 Cl2 N4 O4 Zr1'
_chemical_formula_sum            'C49 H36 Cl2 N4 O4 Zr'
_chemical_formula_weight         906.9
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 104.23(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.985(7)
_cell_length_b                   15.900(7)
_cell_length_c                   15.042(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      9
_cell_volume                     4169(3)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6492
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.6809
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_type   'empirical, \y-scan'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.72
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3689
_refine_ls_R_factor_obs          0.0763
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0022F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0822
_reflns_number_observed          2191
_reflns_number_total             3689
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            bk1042.cif
_cod_data_source_block           bk1042_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0022F^2^]'
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^(F) +
0.0022F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4172(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C49 H36 Cl2 N4 O4 Zr1'
_cod_database_code               2010438