Racemo-Selective Synthesis ofansa-Zirconocene Derivates from Zirconium Biphenolate Complexes
Damrau, Hans-Robert H.; Royo, Eva; Obert, Stephan; Schaper, Frank; Weeber, Armin; Brintzinger, Hans-Herbert; Organometallics 20 (2001) 5258–; doi:10.1021/om010605j

data_4077420
_publ_section_title
;
 Racemo-Selective Synthesis ofansa-Zirconocene Derivates from Zirconium
 Biphenolate Complexes
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5258
_journal_paper_doi               10.1021/om010605j
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C36 H56 Cl2 O4 Zr'
_chemical_formula_sum            'C36 H56 Cl2 O4 Zr'
_chemical_formula_weight         714.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.034(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.504(3)
_cell_length_b                   15.494(3)
_cell_length_c                   18.227(2)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    243
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      11.32
_cell_volume                     3776.2(12)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243
_diffrn_measurement_device       'Siemens P4'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8536
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       needles
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7428
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.009
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_obs          0.0536
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+3.6294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1366
_refine_ls_wR_factor_obs         0.1177
_reflns_number_observed          5020
_reflns_number_total             7429
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om010605j.cif
_cod_data_source_block           1c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+3.6294P] 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^)+(0.0517P)^2^+3.6294P] 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        3776.0(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4077420