(Tetrahydrofuran-<i>O</i>)bis(η^5^-1,2,4-triisopropylcyclopentadienyl)strontium
Burkey, D. J.; Hanusa, T. P.; Acta Crystallographica Section C 52 (1996) 2452–2454; doi:10.1107/S0108270196007330

data_2005496
_publ_contact_author
;
 Dr Timothy P. Hanusa
 Department of Chemistry
 Vanderbilt University
 Nashville, TN  37235
 USA
;
_publ_section_title
(Tetrahydrofuran-<i>O</i>)bis(\h^5^-1,2,4-triisopropylcyclopentadienyl)strontium
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2452
_journal_page_last               2454
_journal_paper_doi               10.1107/S0108270196007330
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Sr (C14 H23)2 (C4 H8 O)]'
_chemical_formula_moiety         'C32 H54 O Sr'
_chemical_formula_sum            'C32 H54 O Sr'
_chemical_formula_weight         542.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 107.58(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.555(3)
_cell_length_b                   13.059(4)
_cell_length_c                   18.919(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      73.4
_cell_measurement_theta_min      50.2
_cell_volume                     3192.5(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELXS86 (Sheldrick, 1985), DIRDIF (Beurskens, 1984)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2625
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         4.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.480
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168.00
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.580
_refine_ls_hydrogen_treatment    'H-atom parameters riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0328
_refine_ls_shift/esd_max         0.0452
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0420
_reflns_number_observed          2058
_reflns_number_total             2502
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            fg1143.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

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 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3192.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005496