#------------------------------------------------------------------------------
#$Date: 2018-06-14 06:45:12 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/54/2005496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005496
loop_
_publ_author_name
'Burkey, D. J.'
'Hanusa, T. P.'
_publ_contact_author
;
 Dr Timothy P. Hanusa
 Department of Chemistry
 Vanderbilt University
 Nashville, TN  37235
 USA
;
_publ_section_title
(Tetrahydrofuran-O)bis(η⁵-1,2,4-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       ω/2θ
_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 = 4Fₒ²/σ²(Fₒ²)'
_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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Sr(1) 0.0000 0.13280(3) 0.2500 0.0503(1) Uij
O(1) 0.0000 -0.0641(3) 0.2500 0.082(1) Uij
C(1) 0.1510(2) 0.1492(2) 0.1708(2) 0.0562(9) Uij
C(2) 0.1161(2) 0.2499(2) 0.1726(2) 0.0540(9) Uij
C(3) 0.1484(2) 0.2827(2) 0.2475(2) 0.0540(9) Uij
C(4) 0.2033(2) 0.2035(3) 0.2922(2) 0.0554(9) Uij
C(5) 0.2048(2) 0.1205(2) 0.2452(2) 0.0583(9) Uij
C(6) 0.1431(3) 0.0859(3) 0.1023(2) 0.079(1) Uij
C(7) 0.0923(4) -0.0156(4) 0.1007(3) 0.119(2) Uij
C(8) 0.2477(4) 0.0713(5) 0.0906(3) 0.149(3) Uij
C(9) 0.0644(3) 0.3162(3) 0.1063(2) 0.068(1) Uij
C(10) 0.0007(3) 0.4018(3) 0.1223(3) 0.100(2) Uij
C(11) 0.1419(4) 0.3599(4) 0.0705(3) 0.106(2) Uij
C(12) 0.2480(3) 0.2085(3) 0.3755(2) 0.071(1) Uij
C(13) 0.1889(3) 0.1418(3) 0.4150(2) 0.086(1) Uij
C(14) 0.3614(3) 0.1849(4) 0.4021(2) 0.109(2) Uij
C(15) 0.0862(3) -0.1277(3) 0.2870(3) 0.107(2) Uij
C(16) 0.0503(4) -0.2323(4) 0.2806(3) 0.130(2) Uij
H(1) 0.1350 0.3481 0.2647 0.0649 Uij
H(2) 0.2364 0.0560 0.2605 0.0700 Uij
H(3) 0.1018 0.1238 0.0611 0.0948 Uij
H(4) 0.0267 -0.0063 0.1082 0.1434 Uij
H(5) 0.0832 -0.0469 0.0538 0.1434 Uij
H(6) 0.1343 -0.0578 0.1386 0.1434 Uij
H(7) 0.2895 0.0289 0.1286 0.1789 Uij
H(8) 0.2389 0.0401 0.0437 0.1789 Uij
H(9) 0.2802 0.1361 0.0919 0.1789 Uij
H(10) 0.0187 0.2732 0.0705 0.0818 Uij
H(11) 0.0446 0.4491 0.1552 0.1203 Uij
H(12) -0.0349 0.4354 0.0773 0.1203 Uij
H(13) -0.0481 0.3748 0.1444 0.1203 Uij
H(14) 0.1826 0.3060 0.0603 0.1270 Uij
H(15) 0.1058 0.3934 0.0255 0.1270 Uij
H(16) 0.1855 0.4077 0.1033 0.1270 Uij
H(17) 0.2405 0.2773 0.3895 0.0848 Uij
H(18) 0.1173 0.1583 0.3975 0.1036 Uij
H(19) 0.1984 0.0718 0.4052 0.1036 Uij
H(20) 0.2141 0.1540 0.4669 0.1036 Uij
H(21) 0.3720 0.1150 0.3926 0.1305 Uij
H(22) 0.3967 0.2271 0.3767 0.1305 Uij
H(23) 0.3874 0.1976 0.4539 0.1305 Uij
H(24) 0.1395 -0.1204 0.2643 0.1285 Uij
H(25) 0.1119 -0.1089 0.3377 0.1285 Uij
H(26) 0.0989 -0.2760 0.2685 0.1565 Uij
H(27) 0.0402 -0.2543 0.3258 0.1565 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr -0.465 1.820 'International Tables'
C 0.017 0.009 'International Tables'
O 0.047 0.032 'International Tables'
H 0.000 0.000 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Sr(1) C(1) ? 94.25(6) no
O(1) Sr(1) C(1) ? 94.25(6) no
O(1) Sr(1) C(2) ? 121.95(6) no
O(1) Sr(1) C(2) ? 121.95(6) no
O(1) Sr(1) C(3) ? 134.01(6) no
O(1) Sr(1) C(3) ? 134.01(6) no
O(1) Sr(1) C(4) ? 109.37(7) no
O(1) Sr(1) C(4) ? 109.37(7) no
O(1) Sr(1) C(5) ? 86.72(6) no
O(1) Sr(1) C(5) ? 86.72(6) no
C(1) Sr(1) C(1) ? 171.50(10) no
C(1) Sr(1) C(2) ? 28.08(8) no
C(1) Sr(1) C(2) ? 143.49(10) no
C(1) Sr(1) C(3) ? 47.01(9) no
C(1) Sr(1) C(3) ? 125.37(9) no
C(1) Sr(1) C(4) ? 47.84(8) no
C(1) Sr(1) C(4) ? 128.47(9) no
C(1) Sr(1) C(5) ? 28.97(8) no
C(1) Sr(1) C(5) ? 152.05(9) no
C(1) Sr(1) C(2) ? 143.49(10) no
C(1) Sr(1) C(2) ? 28.08(8) no
C(1) Sr(1) C(3) ? 125.37(9) no
C(1) Sr(1) C(3) ? 47.01(9) no
C(1) Sr(1) C(4) ? 128.47(9) no
C(1) Sr(1) C(4) ? 47.84(8) no
C(1) Sr(1) C(5) ? 152.05(9) no
C(1) Sr(1) C(5) ? 28.97(8) no
C(2) Sr(1) C(2) ? 116.10(10) no
C(2) Sr(1) C(3) ? 28.72(8) no
C(2) Sr(1) C(3) ? 98.14(9) no
C(2) Sr(1) C(4) ? 47.66(8) no
C(2) Sr(1) C(4) ? 108.82(9) no
C(2) Sr(1) C(5) ? 47.10(8) no
C(2) Sr(1) C(5) ? 137.84(9) no
C(2) Sr(1) C(3) ? 98.14(9) no
C(2) Sr(1) C(3) ? 28.72(8) no
C(2) Sr(1) C(4) ? 108.82(9) no
C(2) Sr(1) C(4) ? 47.66(8) no
C(2) Sr(1) C(5) ? 137.84(9) no
C(2) Sr(1) C(5) ? 47.10(8) no
C(3) Sr(1) C(3) ? 92.00(10) no
C(3) Sr(1) C(4) ? 28.91(9) no
C(3) Sr(1) C(4) ? 114.48(10) no
C(3) Sr(1) C(5) ? 47.29(9) no
C(3) Sr(1) C(5) ? 139.26(9) no
C(3) Sr(1) C(4) ? 114.48(10) no
C(3) Sr(1) C(4) ? 28.91(9) no
C(3) Sr(1) C(5) ? 139.26(9) no
C(3) Sr(1) C(5) ? 47.29(9) no
C(4) Sr(1) C(4) ? 141.30(10) no
C(4) Sr(1) C(5) ? 29.10(9) no
C(4) Sr(1) C(5) ? 155.74(9) no
C(4) Sr(1) C(5) ? 155.74(9) no
C(4) Sr(1) C(5) ? 29.10(9) no
C(5) Sr(1) C(5) ? 173.40(10) no
Sr(1) O(1) C(15) ? 125.5(2) yes
C(15) O(1) C(15) 3_555 109.0(4) yes
Sr(1) C(1) C(2) ? 76.1(2) no
Sr(1) C(1) C(5) ? 72.5(2) no
Sr(1) C(1) C(6) ? 121.7(2) no
C(2) C(1) C(5) ? 107.3(3) yes
C(2) C(1) C(6) ? 126.6(3) no
C(5) C(1) C(6) ? 125.8(3) no
Sr(1) C(2) C(1) ? 75.9(2) no
Sr(1) C(2) C(3) ? 72.8(2) no
Sr(1) C(2) C(9) ? 122.5(2) no
C(1) C(2) C(3) ? 107.7(3) yes
C(1) C(2) C(9) ? 126.3(3) no
C(3) C(2) C(9) ? 125.6(3) no
Sr(1) C(3) C(2) ? 78.4(2) no
Sr(1) C(3) C(4) ? 74.2(2) no
C(2) C(3) C(4) ? 109.1(3) yes
Sr(1) C(4) C(3) ? 76.8(2) no
Sr(1) C(4) C(5) ? 76.4(2) no
Sr(1) C(4) C(12) ? 111.3(2) no
C(3) C(4) C(5) ? 107.2(3) yes
C(3) C(4) C(12) ? 124.8(3) no
C(5) C(4) C(12) ? 128.0(3) no
Sr(1) C(5) C(1) ? 78.6(2) no
Sr(1) C(5) C(4) ? 74.5(2) no
C(1) C(5) C(4) ? 108.7(3) yes
C(1) C(6) C(7) ? 114.6(3) no
C(1) C(6) C(8) ? 111.5(3) no
C(7) C(6) C(8) ? 109.5(4) no
C(2) C(9) C(10) ? 114.3(3) no
C(2) C(9) C(11) ? 112.0(3) no
C(10) C(9) C(11) ? 109.1(3) no
C(4) C(12) C(13) ? 112.5(3) no
C(4) C(12) C(14) ? 112.9(3) no
C(13) C(12) C(14) ? 110.9(3) no
O(1) C(15) C(16) ? 107.7(4) no
C(15) C(16) C(16) ? 105.6(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sr(1) O(1) 2.571(3) yes
Sr(1) C(1) 2.887(3) yes
Sr(1) C(2) 2.889(3) yes
Sr(1) C(3) 2.818(3) yes
Sr(1) C(4) 2.785(3) yes
Sr(1) C(5) 2.809(3) yes
O(1) C(15) 1.432(4) no
C(1) C(2) 1.402(4) yes
C(1) C(5) 1.427(4) yes
C(1) C(6) 1.514(4) no
C(2) C(3) 1.417(4) yes
C(2) C(9) 1.511(4) no
C(3) C(4) 1.399(4) yes
C(4) C(5) 1.406(4) yes
C(4) C(12) 1.510(4) no
C(6) C(7) 1.490(6) no
C(6) C(8) 1.511(6) no
C(9) C(10) 1.498(6) no
C(9) C(11) 1.523(5) no
C(12) C(13) 1.522(5) no
C(12) C(14) 1.498(5) no
C(15) C(16) 1.443(6) no
C(16) C(16) 1.500(10) no
