Aqua Complexes of [(2-Methoxyethyl)cyclopentadienyl]zirconium Trichloride
Adolphus A. H. van der Zeijden; Chris Mattheis; Roland Fröhlich; Frank Zippel; Inorganic Chemistry 36 (1997) 4444–4450; doi:10.1021/ic970245l

data_4323594
_publ_section_title
;
 Aqua Complexes of [(2-Methoxyethyl)cyclopentadienyl]zirconium Trichloride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4444
_journal_page_last               4450
_journal_paper_doi               10.1021/ic970245l
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C12 H25 Cl3 O4 S2 Zr'
_chemical_formula_weight         495.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                71.12(1)
_cell_angle_beta                 86.60(1)
_cell_angle_gamma                87.45(1)
_cell_formula_units_Z            2
_cell_length_a                   8.297(1)
_cell_length_b                   10.097(1)
_cell_length_c                   12.883(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.46
_cell_measurement_theta_min      18.53
_cell_volume                     1019.04(19)
_computing_cell_refinement       'Enraf Nonius EXPRESS'
_computing_data_collection       'Enraf Nonius EXPRESS'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4376
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   'empirical via \y scan data'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.186
_refine_ls_hydrogen_treatment
'at H2O from Diff.-Four., other calculated, all refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.186
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_obs          0.0491
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.0735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1584
_refine_ls_wR_factor_obs         0.1453
_reflns_number_observed          2865
_reflns_number_total             4129
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970245l_2.cif
_cod_data_source_block           fro_519
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.0735P] 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^)+(0.0948P)^2^+0.0735P] 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        1019.0(2)
_cod_database_code               4323594