The Racemic <i>C</i>~3~-Symmetrical Propeller Structure of Chlorotris(1,3-diphenyl-1,3-propanedionato-<i>O</i>,<i>O</i>')zirconium(IV)
Janiak, Christoph; Scharmann, Tobias G.; Acta Crystallographica Section C 54 (1998) 210–212; doi:10.1107/S0108270197014182

data_2007001
_publ_section_title
;
 The Racemic <i>C</i>~3~-Symmetrical Propeller Structure of
 Chlorotris(1,3-diphenyl-1,3-propanedionato-<i>O</i>,<i>O</i>')zirconium(IV)
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              210
_journal_page_last               212
_journal_paper_doi               10.1107/S0108270197014182
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Zr Cl (C15 H11 O2)3]'
_chemical_formula_moiety         'C45 H33 Cl O6 Zr'
_chemical_formula_sum            'C45 H33 Cl O6 Zr'
_chemical_formula_weight         796.43
_chemical_melting_point          .28E-279
_chemical_name_systematic
;
Chloro-tris(1,3-diphenyl-1,3-propanedionato)zirconium(IV)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.818(2)
_cell_length_b                   14.818(2)
_cell_length_c                   29.903(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     5686.2(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP-Plus (Frenz, 1988)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            5648
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_obs          .024
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0396P)^2^+3.5609P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_obs         .065
_reflns_number_observed          2116
_reflns_number_total             2186
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1194.cif
_cod_data_source_block           Zr
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0396P)^2^+3.5609P] 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^)+(0.0396P)^2^+3.5609P] 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        5686.1(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2007001