[1,2-Bis(2-methoxyethyl-<i>O</i>)-η^5^-cyclopentadienyl]trichlorozirconium(IV)
van der Zeijden, Adolphus A. H.; Mattheis, Chris; Fröhlich, Roland; Acta Crystallographica Section C 54 (1998) 458–460; doi:10.1107/S0108270197016594

data_2007180
_publ_section_title
'[1,2-Bis(2-methoxyethyl-<i>O</i>)-\h^5^-cyclopentadienyl]trichlorozirconium(IV)'
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              458
_journal_page_last               460
_journal_paper_doi               10.1107/S0108270197016594
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Zr Cl3 (C11 H17 O2)]'
_chemical_formula_sum            'C11 H17 Cl3 O2 Zr'
_chemical_formula_weight         378.82
_chemical_name_systematic
;
[1,2-Di(methoxyethyl)cyclopentadienyl]-trichlorozirconium(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                104.06(2)
_cell_angle_beta                 102.15(2)
_cell_angle_gamma                95.93(2)
_cell_formula_units_Z            4
_cell_length_a                   7.9490(10)
_cell_length_b                   13.383(3)
_cell_length_c                   14.340(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      18.46
_cell_volume                     1427.3(6)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Enraf Nonius MACH3'
_diffrn_measurement_method       '\w/2\q 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6200
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type
'empirical via \y scan data (MolEN; Fair, 1990)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.189
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.712
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_obs          .0385
_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^)+(0.0520P)^2^+3.4519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1648
_refine_ls_wR_factor_obs         .0978
_reflns_number_observed          4750
_reflns_number_total             5764
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1264.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0520P)^2^+3.4519P] 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^)+(0.0520P)^2^+3.4519P] 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        1427.3(5)
_cod_database_code               2007180