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_4323593
_publ_section_title
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 Aqua Complexes of [(2-Methoxyethyl)cyclopentadienyl]zirconium Trichloride
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_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 H21 Cl3 O3 Zr'
_chemical_formula_weight         410.86
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.50(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.612(1)
_cell_length_b                   10.759(2)
_cell_length_c                   14.291(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.02
_cell_measurement_theta_min      18.44
_cell_volume                     1720.5(4)
_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 CAD4'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3625
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        1.42
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   'empirical via \y scan data'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.162
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.089
_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     179
_refine_ls_number_reflns         3479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_obs          0.0619
_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^)+(0.1311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1756
_refine_ls_wR_factor_obs         0.1576
_reflns_number_observed          2604
_reflns_number_total             3480
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970245l_1.cif
_cod_data_source_block           fro_365
_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^)+(0.1311P)^2^+0.0000P] 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^)+(0.1311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4323593