#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180350 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201988.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_7201988
loop_
_publ_author_name
'Cao, Rong'
'Lü, Jian'
'Batten, Stuart R.'
_publ_section_title
;
 Copper 5-sulfoisophthalato quasi-planar squares in coordination
 polymers modulated by alkaline-earth metals: a way to molecular
 squares?
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              784
_journal_paper_doi               10.1039/b801887a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C16 H28 Cu2 O25 S2 Sr'
_chemical_formula_weight         899.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.42
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.15990(10)
_cell_length_b                   19.4285(2)
_cell_length_c                   21.3245(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2934.39(7)
_computing_cell_refinement       'SADABS (University of Gottingen, 1996)'
_computing_data_collection       'SADABS (University of Gottingen, 1996)'
_computing_data_reduction        'SADABS (University of Gottingen, 1996)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Siemens SMART 1K CCD
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15936
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.493
_exptl_absorpt_correction_T_max  0.351
_exptl_absorpt_correction_T_min  0.296
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexa-prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+50.7092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                4212
_reflns_number_total             5593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801887a.txt
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2934.40(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7201988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.11144(13) 0.00897(4) 0.36684(4) 0.0192(2) Uani 1 1 d . . .
Cu2 Cu -0.05291(17) 0.00060(6) 0.17446(5) 0.0207(3) Uani 1 1 d . . .
S2 S 0.0590(3) -0.35571(12) 0.12738(11) 0.0165(8) Uani 0.956(11) 1 d P . .
S1 S 0.0368(3) 0.35649(11) 0.11585(10) 0.0175(5) Uani 1 1 d . . .
O6 O -0.0566(10) 0.0993(3) 0.1731(3) 0.0246(15) Uani 1 1 d . . .
O7 O -0.0014(12) 0.0898(3) 0.2778(3) 0.0356(19) Uani 1 1 d . . .
O3 O 0.0985(10) 0.4255(3) 0.1330(3) 0.0241(15) Uani 1 1 d . . .
O11 O -0.0444(10) -0.0978(3) 0.1802(3) 0.0273(16) Uani 1 1 d . . .
O7W O 0.0202(10) -0.0984(4) 0.4313(3) 0.0306(17) Uani 1 1 d . . .
O10W O -0.1573(12) -0.0086(4) 0.0643(4) 0.042(2) Uani 1 1 d . . .
O9W O -0.3201(11) 0.0002(4) 0.1908(4) 0.0340(17) Uani 1 1 d . . .
O8W O 0.2209(11) 0.0018(4) 0.1687(4) 0.045(2) Uani 1 1 d . . .
O11W O 0.9078(14) 0.1025(5) -0.0223(4) 0.057(3) Uani 1 1 d . . .
C11 C 0.0175(14) -0.2374(5) 0.1899(4) 0.020(2) Uani 1 1 d . . .
H11A H 0.0177 -0.2167 0.1506 0.024 Uiso 1 1 calc R . .
O6W O -0.0830(12) 0.0732(5) 0.4393(4) 0.049(2) Uani 1 1 d . . .
C6 C -0.0257(14) 0.2016(5) 0.2340(4) 0.020(2) Uani 1 1 d . . .
C2 C -0.0048(13) 0.3052(5) 0.2970(4) 0.0177(19) Uani 1 1 d . . .
C15 C -0.0096(14) -0.1210(5) 0.2366(4) 0.021(2) Uani 1 1 d . . .
C14 C 0.0112(13) -0.3011(5) 0.3073(4) 0.0167(19) Uani 1 1 d . . .
O5W O -0.2586(12) -0.0076(4) 0.3312(4) 0.045(2) Uani 1 1 d . . .
C1 C -0.0292(13) 0.2346(5) 0.2914(4) 0.021(2) Uani 1 1 d . . .
H1A H -0.0483 0.2090 0.3268 0.026 Uiso 1 1 calc R . .
C10 C 0.0001(13) -0.1976(4) 0.2428(4) 0.0175(19) Uani 1 1 d . . .
C7 C 0.0106(14) 0.3381(5) 0.3614(5) 0.025(2) Uani 1 1 d . . .
C13 C 0.0352(14) -0.3410(5) 0.2542(4) 0.019(2) Uani 1 1 d . . .
H13A H 0.0512 -0.3884 0.2578 0.023 Uiso 1 1 calc R . .
O4 O 0.0774(15) 0.3976(4) 0.3692(4) 0.055(3) Uani 1 1 d . . .
C8 C -0.0284(14) 0.1242(5) 0.2290(5) 0.022(2) Uani 1 1 d . . .
C12 C 0.0346(13) -0.3084(5) 0.1961(4) 0.0177(19) Uani 1 1 d . . .
C4 C 0.0122(14) 0.3104(4) 0.1868(4) 0.0173(19) Uani 1 1 d . . .
C5 C -0.0083(13) 0.2409(5) 0.1805(4) 0.019(2) Uani 1 1 d . . .
H5A H -0.0107 0.2200 0.1412 0.023 Uiso 1 1 calc R . .
C9 C -0.0038(14) -0.2303(5) 0.3012(4) 0.021(2) Uani 1 1 d . . .
H9A H -0.0167 -0.2038 0.3367 0.025 Uiso 1 1 calc R . .
C3 C 0.0157(14) 0.3435(5) 0.2431(4) 0.020(2) Uani 1 1 d . . .
H3A H 0.0315 0.3910 0.2456 0.025 Uiso 1 1 calc R . .
O12 O 0.0212(12) -0.0841(4) 0.2830(3) 0.0360(19) Uani 1 1 d . . .
O2 O 0.1721(10) 0.3175(4) 0.0854(3) 0.0268(16) Uani 1 1 d . . .
O4W O 0.3007(11) 0.0208(4) 0.4849(4) 0.0376(19) Uani 1 1 d . . .
O5 O -0.0469(11) 0.3031(4) 0.4043(3) 0.0310(17) Uani 1 1 d . . .
O1 O -0.1514(10) 0.3552(4) 0.0778(3) 0.0297(17) Uani 1 1 d . . .
C16 C 0.0159(13) -0.3354(5) 0.3699(4) 0.019(2) Uani 1 1 d . . .
O14 O -0.0213(11) -0.2976(3) 0.4148(3) 0.0285(17) Uani 1 1 d . . .
O13 O 0.0512(11) -0.3976(4) 0.3756(3) 0.0317(17) Uani 1 1 d . . .
O10 O -0.1133(11) -0.3407(4) 0.0832(3) 0.0331(18) Uani 1 1 d . . .
O9 O 0.0749(11) -0.4274(3) 0.1462(3) 0.0294(17) Uani 1 1 d . . .
O8 O 0.2256(12) -0.3312(4) 0.1038(3) 0.041(2) Uani 1 1 d . . .
Cu1 Cu -0.00891(19) 0.31171(6) 0.49423(5) 0.0254(3) Uani 1 1 d . . .
O3W O -0.0410(11) 0.4133(4) 0.5020(3) 0.0340(19) Uani 1 1 d . . .
O2W O -0.3118(10) 0.2766(4) 0.4903(3) 0.0318(17) Uani 1 1 d . . .
O1W O 0.1863(16) 0.2404(5) 0.4936(4) 0.070(3) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
O7 Sr1 O6W 90.4(3) . . ?
O7 Sr1 O12 83.9(2) . . ?
O6W Sr1 O12 131.6(3) . . ?
O7 Sr1 O9 79.0(2) . 2 ?
O6W Sr1 O9 112.7(3) . 2 ?
O12 Sr1 O9 113.1(2) . 2 ?
O7 Sr1 O7W 144.6(2) . . ?
O6W Sr1 O7W 82.7(3) . . ?
O12 Sr1 O7W 75.4(2) . . ?
O9 Sr1 O7W 135.5(2) 2 . ?
O7 Sr1 O3 123.6(2) . 2_545 ?
O6W Sr1 O3 143.2(2) . 2_545 ?
O12 Sr1 O3 71.6(2) . 2_545 ?
O9 Sr1 O3 66.5(2) 2 2_545 ?
O7W Sr1 O3 76.6(2) . 2_545 ?
O7 Sr1 O5W 70.3(3) . . ?
O6W Sr1 O5W 67.9(3) . . ?
O12 Sr1 O5W 65.0(3) . . ?
O9 Sr1 O5W 149.3(2) 2 . ?
O7W Sr1 O5W 75.0(2) . . ?
O3 Sr1 O5W 132.6(2) 2_545 . ?
O7 Sr1 O4W 135.9(2) . . ?
O6W Sr1 O4W 68.7(2) . . ?
O12 Sr1 O4W 139.1(2) . . ?
O9 Sr1 O4W 74.7(2) 2 . ?
O7W Sr1 O4W 73.0(2) . . ?
O3 Sr1 O4W 76.3(2) 2_545 . ?
O5W Sr1 O4W 128.4(2) . . ?
O7 Sr1 S2 72.46(18) . 2 ?
O6W Sr1 S2 92.0(2) . 2 ?
O12 Sr1 S2 130.63(19) . 2 ?
O9 Sr1 S2 21.44(15) 2 2 ?
O7W Sr1 S2 142.12(16) . 2 ?
O3 Sr1 S2 86.29(15) 2_545 2 ?
O5W Sr1 S2 137.09(19) . 2 ?
O4W Sr1 S2 70.15(17) . 2 ?
O11 Cu2 O6 177.2(3) . . ?
O11 Cu2 O8W 89.6(3) . . ?
O6 Cu2 O8W 89.9(3) . . ?
O11 Cu2 O9W 90.4(3) . . ?
O6 Cu2 O9W 89.7(3) . . ?
O8W Cu2 O9W 173.6(4) . . ?
O11 Cu2 O10W 89.4(3) . . ?
O6 Cu2 O10W 93.4(3) . . ?
O8W Cu2 O10W 96.3(4) . . ?
O9W Cu2 O10W 90.1(3) . . ?
O8 S2 O9 112.3(5) . . ?
O8 S2 O10 111.8(5) . . ?
O9 S2 O10 113.2(4) . . ?
O8 S2 C12 107.8(4) . . ?
O9 S2 C12 106.5(4) . . ?
O10 S2 C12 104.7(4) . . ?
O8 S2 Sr1 71.0(4) . 2_545 ?
O9 S2 Sr1 41.2(3) . 2_545 ?
O10 S2 Sr1 131.8(3) . 2_545 ?
C12 S2 Sr1 120.6(3) . 2_545 ?
O3 S1 O2 113.5(4) . . ?
O3 S1 O1 112.3(4) . . ?
O2 S1 O1 111.1(4) . . ?
O3 S1 C4 108.4(4) . . ?
O2 S1 C4 105.7(4) . . ?
O1 S1 C4 105.2(4) . . ?
C8 O6 Cu2 111.5(6) . . ?
C8 O7 Sr1 167.7(7) . . ?
S1 O3 Sr1 141.7(4) . 2 ?
C15 O11 Cu2 114.3(6) . . ?
C10 C11 C12 119.6(8) . . ?
C1 C6 C5 119.1(8) . . ?
C1 C6 C8 121.4(8) . . ?
C5 C6 C8 119.4(8) . . ?
C1 C2 C3 119.0(8) . . ?
C1 C2 C7 119.4(8) . . ?
C3 C2 C7 121.5(8) . . ?
O12 C15 O11 123.2(9) . . ?
O12 C15 C10 121.0(9) . . ?
O11 C15 C10 115.8(8) . . ?
C9 C14 C13 119.3(8) . . ?
C9 C14 C16 121.4(8) . . ?
C13 C14 C16 119.1(8) . . ?
C6 C1 C2 121.0(9) . . ?
C11 C10 C9 119.0(8) . . ?
C11 C10 C15 119.4(8) . . ?
C9 C10 C15 121.5(8) . . ?
O4 C7 O5 124.1(9) . . ?
O4 C7 C2 119.3(9) . . ?
O5 C7 C2 116.5(8) . . ?
C12 C13 C14 118.9(8) . . ?
O7 C8 O6 124.6(9) . . ?
O7 C8 C6 119.0(9) . . ?
O6 C8 C6 116.4(8) . . ?
C13 C12 C11 121.6(8) . . ?
C13 C12 S2 121.1(7) . . ?
C11 C12 S2 117.3(7) . . ?
C3 C4 C5 122.9(8) . . ?
C3 C4 S1 121.3(7) . . ?
C5 C4 S1 115.9(7) . . ?
C4 C5 C6 119.0(8) . . ?
C14 C9 C10 121.5(8) . . ?
C4 C3 C2 119.0(8) . . ?
C15 O12 Sr1 169.4(7) . . ?
C7 O5 Cu1 132.2(6) . . ?
O13 C16 O14 123.8(8) . . ?
O13 C16 C14 120.2(8) . . ?
O14 C16 C14 116.0(8) . . ?
C16 O14 Cu1 132.0(6) . 3_556 ?
S2 O9 Sr1 117.3(4) . 2_545 ?
O5 Cu1 O14 166.7(3) . 3_556 ?
O5 Cu1 O1W 85.8(3) . . ?
O14 Cu1 O1W 86.1(3) 3_556 . ?
O5 Cu1 O3W 99.7(3) . . ?
O14 Cu1 O3W 93.1(3) 3_556 . ?
O1W Cu1 O3W 141.8(5) . . ?
O5 Cu1 O2W 86.6(3) . . ?
O14 Cu1 O2W 87.7(3) 3_556 . ?
O1W Cu1 O2W 117.7(4) . . ?
O3W Cu1 O2W 100.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O7 2.505(7) . ?
Sr1 O6W 2.552(8) . ?
Sr1 O12 2.558(7) . ?
Sr1 O9 2.614(7) 2 ?
Sr1 O7W 2.632(7) . ?
Sr1 O3 2.634(6) 2_545 ?
Sr1 O5W 2.667(8) . ?
Sr1 O4W 2.688(8) . ?
Cu2 O11 1.917(6) . ?
Cu2 O6 1.918(6) . ?
Cu2 O8W 1.982(8) . ?
Cu2 O9W 1.994(7) . ?
Cu2 O10W 2.365(8) . ?
S2 O8 1.442(8) . ?
S2 O9 1.449(7) . ?
S2 O10 1.467(7) . ?
S2 C12 1.759(9) . ?
S1 O3 1.443(7) . ?
S1 O2 1.456(7) . ?
S1 O1 1.468(7) . ?
S1 C4 1.788(9) . ?
O6 C8 1.275(11) . ?
O7 C8 1.229(11) . ?
O3 Sr1 2.634(6) 2 ?
O11 C15 1.275(11) . ?
C11 C10 1.387(12) . ?
C11 C12 1.389(13) . ?
C6 C1 1.387(13) . ?
C6 C5 1.392(13) . ?
C6 C8 1.507(13) . ?
C2 C1 1.385(13) . ?
C2 C3 1.396(13) . ?
C2 C7 1.503(12) . ?
C15 O12 1.216(11) . ?
C15 C10 1.495(12) . ?
C14 C9 1.384(13) . ?
C14 C13 1.404(12) . ?
C14 C16 1.489(12) . ?
C10 C9 1.402(13) . ?
C7 O4 1.253(12) . ?
C7 O5 1.256(12) . ?
C13 C12 1.391(12) . ?
C4 C3 1.359(13) . ?
C4 C5 1.364(12) . ?
O5 Cu1 1.905(6) . ?
C16 O13 1.237(11) . ?
C16 O14 1.264(11) . ?
O14 Cu1 1.941(6) 3_556 ?
O9 Sr1 2.614(7) 2_545 ?
Cu1 O14 1.941(6) 3_556 ?
Cu1 O1W 1.969(8) . ?
Cu1 O3W 1.997(7) . ?
Cu1 O2W 2.263(7) . ?
Cu1 O5 1.905(6) . ?
