#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:14:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180418 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208706.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7208706
loop_
_publ_author_name
'Cheng, P.-C.'
'Tseng, F.-S.'
'Yeh, C.-T.'
'Chang, T.-G.'
'Kao, C.-C.'
'Lin, C.-H.'
'Liu, W.-R.'
'Chen, J.-S.'
'Zima, V.'
_publ_section_title
;
 Synthesis, structures, and properties of alkali and alkaline earth
 coordination polymers based on V-shaped ligand
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6812
_journal_paper_doi               10.1039/c2ce25589h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C14 H10 O6 Sr'
_chemical_formula_sum            'C14 H10 O6 Sr'
_chemical_formula_weight         361.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.3128(11)
_cell_length_b                   6.3013(2)
_cell_length_c                   7.0793(3)
_cell_measurement_reflns_used    7697
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2523
_cell_measurement_theta_min      2.7795
_cell_volume                     1307.61(8)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14533
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    4.149
_exptl_absorpt_correction_T_max  0.5750
_exptl_absorpt_correction_T_min  0.2568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0258P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                2658
_reflns_number_total             3229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25589h.txt
_cod_data_source_block           8
_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 
;
_cod_database_code               7208706
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sr1 Sr 0.473500(9) 0.61000(4) 0.04688(9) 0.01637(8) Uani 1 1 d .
O1 O 0.54880(12) 0.4641(5) 0.2066(4) 0.0220(7) Uani 1 1 d .
O2 O 0.54537(13) 0.4097(5) -0.1021(5) 0.0234(8) Uani 1 1 d .
O3 O 0.74245(7) 0.0373(3) 0.0454(6) 0.0275(5) Uani 1 1 d .
O4 O 0.45144(8) 0.2302(3) 0.0883(4) 0.0257(8) Uani 1 1 d .
O5 O 0.42480(9) -0.0744(4) -0.0230(4) 0.0291(7) Uani 1 1 d .
C1 C 0.56622(10) 0.4002(4) 0.0540(10) 0.0178(7) Uani 1 1 d .
C2 C 0.61389(10) 0.3113(4) 0.0526(9) 0.0181(6) Uani 1 1 d .
C3 C 0.64915(12) 0.4137(6) 0.1455(6) 0.0227(8) Uani 1 1 d .
H3A H 0.6434 0.5385 0.2114 0.027 Uiso 1 1 calc R
C4 C 0.69316(12) 0.3314(6) 0.1410(6) 0.0231(8) Uani 1 1 d .
H4A H 0.7169 0.4009 0.2023 0.028 Uiso 1 1 calc R
C5 C 0.70099(10) 0.1444(4) 0.0440(10) 0.0199(6) Uani 1 1 d .
C6 C 0.66610(13) 0.0387(6) -0.0464(6) 0.0241(9) Uani 1 1 d .
H6A H 0.6717 -0.0889 -0.1081 0.029 Uiso 1 1 calc R
C7 C 0.62230(12) 0.1249(6) -0.0446(6) 0.0238(9) Uani 1 1 d .
H7A H 0.5987 0.0570 -0.1086 0.029 Uiso 1 1 calc R
C8 C 0.41934(10) 0.1110(5) 0.0369(10) 0.0190(7) Uani 1 1 d .
C9 C 0.37182(10) 0.1971(4) 0.0448(9) 0.0173(6) Uani 1 1 d .
C10 C 0.33611(13) 0.0857(6) -0.0376(6) 0.0256(9) Uani 1 1 d .
H10A H 0.3417 -0.0447 -0.0946 0.031 Uiso 1 1 calc R
C11 C 0.29200(13) 0.1678(6) -0.0358(6) 0.0256(9) Uani 1 1 d .
H11A H 0.2683 0.0935 -0.0925 0.031 Uiso 1 1 calc R
C12 C 0.28390(10) 0.3575(4) 0.0499(11) 0.0212(6) Uani 1 1 d .
C13 C 0.31909(12) 0.4702(6) 0.1370(6) 0.0211(8) Uani 1 1 d .
H13A H 0.3132 0.5988 0.1966 0.025 Uiso 1 1 calc R
C14 C 0.36257(12) 0.3888(5) 0.1335(6) 0.0209(8) Uani 1 1 d .
H14A H 0.3861 0.4632 0.1913 0.025 Uiso 1 1 calc R
O1W O 0.52082(9) 0.9371(4) 0.1234(5) 0.0348(8) Uani 1 1 d .
H1WA H 0.5300 0.9432 0.2372 0.052 Uiso 1 1 d R
H1WB H 0.5038 1.0397 0.0904 0.052 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Sr1 O5 129.69(8) . 1_565
O4 Sr1 O1W 153.30(9) . .
O5 Sr1 O1W 73.06(8) 1_565 .
O4 Sr1 O1 82.44(10) . 2_664
O5 Sr1 O1 79.12(10) 1_565 2_664
O1W Sr1 O1 119.44(11) . 2_664
O4 Sr1 O2 77.44(10) . 2_665
O5 Sr1 O2 96.20(11) 1_565 2_665
O1W Sr1 O2 87.14(11) . 2_665
O1 Sr1 O2 149.33(8) 2_664 2_665
O4 Sr1 O1 80.37(9) . .
O5 Sr1 O1 146.98(9) 1_565 .
O1W Sr1 O1 74.66(9) . .
O1 Sr1 O1 123.81(9) 2_664 .
O2 Sr1 O1 75.37(10) 2_665 .
O4 Sr1 O2 78.34(9) . .
O5 Sr1 O2 138.44(10) 1_565 .
O1W Sr1 O2 92.11(10) . .
O1 Sr1 O2 75.03(10) 2_664 .
O2 Sr1 O2 122.19(9) 2_665 .
O1 Sr1 O2 49.21(8) . .
O4 Sr1 C1 79.14(8) . .
O5 Sr1 C1 149.93(10) 1_565 .
O1W Sr1 C1 81.97(8) . .
O1 Sr1 C1 99.61(15) 2_664 .
O2 Sr1 C1 99.06(16) 2_665 .
O1 Sr1 C1 24.56(14) . .
O2 Sr1 C1 24.68(14) . .
O4 Sr1 Sr1 70.92(6) . 2_665
O5 Sr1 Sr1 130.98(7) 1_565 2_665
O1W Sr1 Sr1 83.31(7) . 2_665
O1 Sr1 Sr1 148.54(7) 2_664 2_665
O2 Sr1 Sr1 39.22(8) 2_665 2_665
O1 Sr1 Sr1 36.73(7) . 2_665
O2 Sr1 Sr1 83.26(7) . 2_665
C1 Sr1 Sr1 59.86(14) . 2_665
O4 Sr1 Sr1 82.85(6) . 2_664
O5 Sr1 Sr1 108.32(7) 1_565 2_664
O1W Sr1 Sr1 104.53(8) . 2_664
O1 Sr1 Sr1 38.52(8) 2_664 2_664
O2 Sr1 Sr1 154.95(8) 2_665 2_664
O1 Sr1 Sr1 86.29(7) . 2_664
O2 Sr1 Sr1 37.08(8) . 2_664
C1 Sr1 Sr1 61.75(14) . 2_664
Sr1 Sr1 Sr1 119.070(12) 2_665 2_664
O4 Sr1 H1WB 166.7 . .
O5 Sr1 H1WB 56.4 1_565 .
O1W Sr1 H1WB 16.7 . .
O1 Sr1 H1WB 110.8 2_664 .
O2 Sr1 H1WB 90.5 2_665 .
O1 Sr1 H1WB 91.4 . .
O2 Sr1 H1WB 104.1 . .
C1 Sr1 H1WB 97.6 . .
Sr1 Sr1 H1WB 96.3 2_665 .
Sr1 Sr1 H1WB 107.1 2_664 .
C1 O1 Sr1 149.1(3) . 2_665
C1 O1 Sr1 94.8(3) . .
Sr1 O1 Sr1 104.74(12) 2_665 .
C1 O2 Sr1 162.7(3) . 2_664
C1 O2 Sr1 93.4(3) . .
Sr1 O2 Sr1 103.69(13) 2_664 .
C12 O3 C5 122.3(2) 3 .
C8 O4 Sr1 137.1(2) . .
C8 O5 Sr1 138.5(3) . 1_545
O2 C1 O1 122.5(3) . .
O2 C1 C2 117.4(6) . .
O1 C1 C2 120.0(5) . .
O2 C1 Sr1 62.0(2) . .
O1 C1 Sr1 60.7(2) . .
C2 C1 Sr1 175.7(2) . .
C7 C2 C3 119.9(3) . .
C7 C2 C1 119.0(4) . .
C3 C2 C1 121.1(4) . .
C2 C3 C4 120.5(3) . .
C2 C3 H3A 119.7 . .
C4 C3 H3A 119.7 . .
C5 C4 C3 118.9(3) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
C6 C5 C4 121.3(3) . .
C6 C5 O3 114.7(4) . .
C4 C5 O3 123.7(4) . .
C5 C6 C7 119.4(4) . .
C5 C6 H6A 120.3 . .
C7 C6 H6A 120.3 . .
C2 C7 C6 119.9(4) . .
C2 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
O5 C8 O4 124.0(3) . .
O5 C8 C9 118.0(3) . .
O4 C8 C9 118.0(3) . .
C10 C9 C14 118.8(3) . .
C10 C9 C8 120.2(4) . .
C14 C9 C8 121.0(3) . .
C9 C10 C11 120.6(3) . .
C9 C10 H10A 119.7 . .
C11 C10 H10A 119.7 . .
C12 C11 C10 119.5(3) . .
C12 C11 H11A 120.3 . .
C10 C11 H11A 120.3 . .
C11 C12 O3 124.3(4) . 3_455
C11 C12 C13 121.0(3) . .
O3 C12 C13 114.5(3) 3_455 .
C14 C13 C12 119.2(3) . .
C14 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
C13 C14 C9 120.9(3) . .
C13 C14 H14A 119.5 . .
C9 C14 H14A 119.5 . .
Sr1 O1W H1WA 114.3 . .
Sr1 O1W H1WB 103.7 . .
H1WA O1W H1WB 114.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O4 2.496(2) .
Sr1 O5 2.497(3) 1_565
Sr1 O1W 2.543(3) .
Sr1 O1 2.540(3) 2_664
Sr1 O2 2.549(3) 2_665
Sr1 O1 2.645(3) .
Sr1 O2 2.673(4) .
Sr1 C1 3.023(3) .
Sr1 H1WB 2.8657 .
O1 C1 1.261(7) .
O1 Sr1 2.540(3) 2_665
O2 C1 1.265(7) .
O2 Sr1 2.549(3) 2_664
O3 C12 1.384(3) 3
O3 C5 1.390(3) .
O4 C8 1.258(4) .
O5 C8 1.253(4) .
O5 Sr1 2.498(3) 1_545
C1 C2 1.505(4) .
C2 C7 1.384(5) .
C2 C3 1.384(5) .
C3 C4 1.391(5) .
C3 H3A 0.9300 .
C4 C5 1.383(6) .
C4 H4A 0.9300 .
C5 C6 1.378(6) .
C6 C7 1.394(5) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.496(4) .
C9 C10 1.389(5) .
C9 C14 1.388(5) .
C10 C11 1.393(5) .
C10 H10A 0.9300 .
C11 C12 1.361(6) .
C11 H11A 0.9300 .
C12 O3 1.385(3) 3_455
C12 C13 1.396(6) .
C13 C14 1.374(5) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O5 0.85 2.31 3.091(4) 153.6 2_665
O1W H1WB O4 0.85 1.95 2.759(3) 159.1 1_565
