A 1:4 Adduct of Tetrachlorobis(μ-phenylimido)dizirconium(IV) and Tetrahydrofuran
Polamo, M.; Mutikainen, I.; Leskelä, M.; Acta Crystallographica Section C 52 (1996) 1082–1084; doi:10.1107/S0108270195016891

data_2004910
_publ_section_title
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 A 1:4 Adduct of Tetrachlorobis(\m-phenylimido)dizirconium(IV) and
 Tetrahydrofuran
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1082
_journal_page_last               1084
_journal_paper_doi               10.1107/S0108270195016891
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C28 H42 Cl4 N2 O4 Zr2'
_chemical_formula_iupac          '[Zr2 Cl4 (C6 H5 N1)2 (C4 H8 O1)4]'
_chemical_formula_moiety         'C28 H42 Cl4 N2 O4 Zr2'
_chemical_formula_structural     'C28 H42 Cl4 N2 O4 Zr2'
_chemical_formula_sum            'C28 H42 Cl4 N2 O4 Zr2'
_chemical_formula_weight         794.88
_chemical_name_common
'Dichlorophenyl imino Zirconium dimer THF adduct'
_chemical_name_systematic
;
Zr,Zr,Zr',Zr'-TetrachloroDi(\m-Phenyl-imino)Zr,Zr,Zr',Zr'-
Tetrakis(Tetrahydrofurane)DiZirconium(IV)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 91.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.431(2)
_cell_length_b                   11.270(2)
_cell_length_c                   15.781(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     1677.0(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Rigagu AFC7S'
_diffrn_measurement_method       2\q-\w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3292
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_obs          0.0362
_refine_ls_shift/esd_max         0.08
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0461P)^2^ + 1.5053P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0896
_refine_ls_wR_factor_obs         0.0871
_reflns_number_observed          2974
_reflns_number_total             3292
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1234.cif
_cod_data_source_block           mp6
_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 
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_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2004910