#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017730.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_2017730
loop_
_publ_author_name
'Robertson, Karen A.'
'Harrison, William T. A.'
_publ_section_title
;
 Poly[(μ₆-rac-cis-cyclohexane-1,2-dicarboxylato)strontium]
;
_journal_coeditor_code           SU3046
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m194
_journal_page_last               m196
_journal_paper_doi               10.1107/S0108270110021165
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sr (C8 H10 O4)]'
_chemical_formula_moiety         'C8 H10 O4 Sr'
_chemical_formula_sum            'C8 H10 O4 Sr'
_chemical_formula_weight         257.78
_chemical_name_systematic
;
Poly[(μ₆-rac-cis-cyclohexane-1,2-dicarboxylato)strontium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.555(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3937(4)
_cell_length_b                   7.0389(2)
_cell_length_c                   9.9710(2)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     896.26(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and SCALEPACK, EVALCCD (Duisenberg
et al.,  2003) and SORTAV (Blessing, 1995)
;
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2054
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.993
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.259
_refine_diff_density_min         -2.285
_refine_ls_extinction_coef       0.017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0964P)²+6.9207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                1856
_reflns_number_total             2054
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su3046.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017730
_cod_database_fobs_code          2017730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr Sr1 0.51212(4) 0.50850(7) 0.31083(6) 0.0089(3) Uani d . 1 . .
C C1 0.2672(5) 0.1440(9) 0.4152(7) 0.0116(13) Uani d . 1 . .
H H1 0.2840 0.1571 0.5195 0.014 Uiso calc R 1 . .
C C2 0.2706(5) -0.0700(10) 0.3831(7) 0.0123(13) Uani d . 1 . .
H H2 0.2248 -0.1339 0.4323 0.015 Uiso calc R 1 . .
C C3 0.2256(6) -0.1219(10) 0.2281(7) 0.0157(14) Uani d . 1 . .
H H3A 0.2238 -0.2619 0.2176 0.019 Uiso calc R 1 . .
H H3B 0.2709 -0.0697 0.1749 0.019 Uiso calc R 1 . .
C C4 0.1147(5) -0.0421(12) 0.1684(8) 0.0205(15) Uani d . 1 . .
H H4A 0.0887 -0.0686 0.0662 0.025 Uiso calc R 1 . .
H H4B 0.0676 -0.1070 0.2137 0.025 Uiso calc R 1 . .
C C5 0.1114(6) 0.1702(11) 0.1925(8) 0.0193(15) Uani d . 1 . .
H H5A 0.0384 0.2160 0.1548 0.023 Uiso calc R 1 . .
H H5B 0.1542 0.2363 0.1414 0.023 Uiso calc R 1 . .
C C6 0.1533(5) 0.2172(10) 0.3492(7) 0.0160(14) Uani d . 1 . .
H H6A 0.1072 0.1586 0.3989 0.019 Uiso calc R 1 . .
H H6B 0.1517 0.3565 0.3619 0.019 Uiso calc R 1 . .
C C7 0.3426(5) 0.2733(9) 0.3694(7) 0.0107(12) Uani d . 1 . .
C C8 0.3817(5) -0.1491(9) 0.4510(7) 0.0086(12) Uani d . 1 . .
O O1 0.3679(3) 0.2369(6) 0.2596(5) 0.0118(9) Uani d . 1 . .
O O2 0.3750(4) 0.4198(7) 0.4420(5) 0.0129(9) Uani d . 1 . .
O O3 0.4409(4) -0.1796(7) 0.3749(5) 0.0131(10) Uani d . 1 . .
O O4 0.4093(3) -0.1808(7) 0.5823(5) 0.0116(9) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Sr1 O1 2_655 2_655 78.92(15) ?
O3 Sr1 O2 2_655 3_666 128.14(15) ?
O1 Sr1 O2 2_655 3_666 84.26(15) ?
O3 Sr1 O3 2_655 1_565 146.71(13) ?
O1 Sr1 O3 2_655 1_565 80.70(15) ?
O2 Sr1 O3 3_666 1_565 75.07(15) ?
O3 Sr1 O4 2_655 4_565 77.40(15) ?
O1 Sr1 O4 2_655 4_565 70.71(14) ?
O2 Sr1 O4 3_666 4_565 140.45(15) ?
O3 Sr1 O4 1_565 4_565 71.13(15) ?
O3 Sr1 O4 2_655 3_656 71.12(15) ?
O1 Sr1 O4 2_655 3_656 117.56(14) ?
O2 Sr1 O4 3_666 3_656 74.36(15) ?
O3 Sr1 O4 1_565 3_656 142.13(15) ?
O4 Sr1 O4 4_565 3_656 144.39(14) ?
O3 Sr1 O2 2_655 . 127.62(15) ?
O1 Sr1 O2 2_655 . 152.86(15) ?
O2 Sr1 O2 3_666 . 82.18(16) ?
O3 Sr1 O2 1_565 . 73.14(15) ?
O4 Sr1 O2 4_565 . 106.48(15) ?
O4 Sr1 O2 3_656 . 81.04(15) ?
O3 Sr1 O1 2_655 . 78.90(15) ?
O1 Sr1 O1 2_655 . 153.43(5) ?
O2 Sr1 O1 3_666 . 121.24(15) ?
O3 Sr1 O1 1_565 . 111.26(14) ?
O4 Sr1 O1 4_565 . 90.27(14) ?
O4 Sr1 O1 3_656 . 67.97(13) ?
O2 Sr1 O1 . . 49.35(14) ?
Sr1 Sr1 Sr1 2_645 2_655 143.59(4) ?
Sr1 Sr1 Sr1 2_645 3_666 105.31(2) ?
Sr1 Sr1 Sr1 2_655 3_666 108.81(2) ?
C7 C1 C2 . . 117.1(6) ?
C7 C1 C6 . . 109.2(5) ?
C2 C1 C6 . . 108.8(5) ?
C7 C1 H1 . . 107.1 ?
C2 C1 H1 . . 107.1 ?
C6 C1 H1 . . 107.1 ?
C3 C2 C8 . . 113.2(6) ?
C3 C2 C1 . . 114.6(6) ?
C8 C2 C1 . . 110.3(5) ?
C3 C2 H2 . . 106.0 ?
C8 C2 H2 . . 106.0 ?
C1 C2 H2 . . 106.0 ?
C2 C3 C4 . . 110.3(6) ?
C2 C3 H3A . . 109.6 ?
C4 C3 H3A . . 109.6 ?
C2 C3 H3B . . 109.6 ?
C4 C3 H3B . . 109.6 ?
H3A C3 H3B . . 108.1 ?
C5 C4 C3 . . 111.8(6) ?
C5 C4 H4A . . 109.3 ?
C3 C4 H4A . . 109.3 ?
C5 C4 H4B . . 109.3 ?
C3 C4 H4B . . 109.3 ?
H4A C4 H4B . . 107.9 ?
C4 C5 C6 . . 110.8(6) ?
C4 C5 H5A . . 109.5 ?
C6 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
C6 C5 H5B . . 109.5 ?
H5A C5 H5B . . 108.1 ?
C5 C6 C1 . . 111.8(6) ?
C5 C6 H6A . . 109.3 ?
C1 C6 H6A . . 109.3 ?
C5 C6 H6B . . 109.3 ?
C1 C6 H6B . . 109.3 ?
H6A C6 H6B . . 107.9 ?
O2 C7 O1 . . 121.8(6) ?
O2 C7 C1 . . 117.4(6) ?
O1 C7 C1 . . 120.8(6) ?
O2 C7 Sr1 . . 60.7(3) ?
O1 C7 Sr1 . . 61.9(3) ?
C1 C7 Sr1 . . 172.8(4) ?
O4 C8 O3 . . 123.2(6) ?
O4 C8 C2 . . 117.3(6) ?
O3 C8 C2 . . 119.5(5) ?
C7 O1 Sr1 . 2_645 136.9(4) ?
C7 O1 Sr1 . . 93.2(4) ?
Sr1 O1 Sr1 2_645 . 91.43(14) ?
C7 O2 Sr1 . 3_666 136.6(4) ?
C7 O2 Sr1 . . 94.6(4) ?
Sr1 O2 Sr1 3_666 . 97.82(16) ?
C8 O3 Sr1 . 2_645 133.9(4) ?
C8 O3 Sr1 . 1_545 130.0(4) ?
Sr1 O3 Sr1 2_645 1_545 94.22(16) ?
C8 O4 Sr1 . 4_566 137.7(4) ?
C8 O4 Sr1 . 3_656 122.0(4) ?
Sr1 O4 Sr1 4_566 3_656 90.71(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O3 2_655 2.506(5) y
Sr1 O1 2_655 2.518(4) y
Sr1 O2 3_666 2.523(5) y
Sr1 O3 1_565 2.550(5) y
Sr1 O4 4_565 2.582(4) y
Sr1 O4 3_656 2.625(5) y
Sr1 O2 . 2.631(5) y
Sr1 O1 . 2.656(4) y
Sr1 Sr1 2_645 3.7049(4) ?
Sr1 Sr1 2_655 3.7049(4) ?
Sr1 Sr1 3_666 3.8846(12) ?
C1 C7 . 1.529(9) ?
C1 C2 . 1.544(9) ?
C1 C6 . 1.555(9) ?
C1 H1 . 1.0000 ?
C2 C3 . 1.524(9) ?
C2 C8 . 1.541(9) ?
C2 H2 . 1.0000 ?
C3 C4 . 1.530(10) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.516(11) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.529(9) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 O2 . 1.260(8) y
C7 O1 . 1.266(8) y
C8 O4 . 1.268(8) y
C8 O3 . 1.270(8) y
O1 Sr1 2_645 2.518(4) ?
O2 Sr1 3_666 2.523(5) ?
O3 Sr1 2_645 2.506(5) ?
O3 Sr1 1_545 2.550(5) ?
O4 Sr1 4_566 2.582(4) ?
O4 Sr1 3_656 2.625(5) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C1 C2 C3 . . . . -71.7(7) ?
C6 C1 C2 C3 . . . . 52.7(8) ?
C7 C1 C2 C8 . . . . 57.5(7) ?
C6 C1 C2 C8 . . . . -178.2(5) ?
C8 C2 C3 C4 . . . . 179.0(6) ?
C1 C2 C3 C4 . . . . -53.4(8) ?
C2 C3 C4 C5 . . . . 54.6(8) ?
C3 C4 C5 C6 . . . . -57.7(9) ?
C4 C5 C6 C1 . . . . 57.8(8) ?
C7 C1 C6 C5 . . . . 75.0(7) ?
C2 C1 C6 C5 . . . . -53.9(7) ?
C2 C1 C7 O2 . . . . -149.6(6) ?
C6 C1 C7 O2 . . . . 86.2(7) ?
C2 C1 C7 O1 . . . . 33.0(8) ?
C6 C1 C7 O1 . . . . -91.2(7) ?
C3 C2 C8 O4 . . . . -152.9(6) ?
C1 C2 C8 O4 . . . . 77.2(7) ?
C3 C2 C8 O3 . . . . 27.1(8) ?
C1 C2 C8 O3 . . . . -102.8(6) ?
O2 C7 O1 Sr1 . . . 2_645 106.0(7) ?
C1 C7 O1 Sr1 . . . 2_645 -76.7(7) ?
O2 C7 O1 Sr1 . . . . 10.4(6) ?
C1 C7 O1 Sr1 . . . . -172.3(5) ?
O3 Sr1 O1 C7 2_655 . . . 165.6(4) ?
O1 Sr1 O1 C7 2_655 . . . -160.5(4) ?
O2 Sr1 O1 C7 3_666 . . . 37.5(4) ?
O3 Sr1 O1 C7 1_565 . . . -47.5(4) ?
O4 Sr1 O1 C7 4_565 . . . -117.3(3) ?
O4 Sr1 O1 C7 3_656 . . . 91.7(3) ?
O2 Sr1 O1 C7 . . . . -5.6(3) ?
O3 Sr1 O1 Sr1 2_655 . . 2_645 28.51(14) ?
O1 Sr1 O1 Sr1 2_655 . . 2_645 62.4(3) ?
O2 Sr1 O1 Sr1 3_666 . . 2_645 -99.59(17) ?
O3 Sr1 O1 Sr1 1_565 . . 2_645 175.42(14) ?
O4 Sr1 O1 Sr1 4_565 . . 2_645 105.62(15) ?
O4 Sr1 O1 Sr1 3_656 . . 2_645 -45.44(13) ?
O2 Sr1 O1 Sr1 . . . 2_645 -142.7(2) ?
C7 Sr1 O1 Sr1 . . . 2_645 -137.1(4) ?
O1 C7 O2 Sr1 . . . 3_666 -117.0(6) ?
C1 C7 O2 Sr1 . . . 3_666 65.6(8) ?
O1 C7 O2 Sr1 . . . . -10.5(6) ?
C1 C7 O2 Sr1 . . . . 172.1(5) ?
O3 Sr1 O2 C7 2_655 . . . -5.3(4) ?
O1 Sr1 O2 C7 2_655 . . . 161.0(3) ?
O2 Sr1 O2 C7 3_666 . . . -138.3(4) ?
O3 Sr1 O2 C7 1_565 . . . 145.0(4) ?
O4 Sr1 O2 C7 4_565 . . . 81.3(4) ?
O4 Sr1 O2 C7 3_656 . . . -63.0(4) ?
O1 Sr1 O2 C7 . . . . 5.6(3) ?
O3 Sr1 O2 Sr1 2_655 . . 3_666 132.94(16) ?
O1 Sr1 O2 Sr1 2_655 . . 3_666 -60.7(4) ?
O2 Sr1 O2 Sr1 3_666 . . 3_666 0.0 ?
O3 Sr1 O2 Sr1 1_565 . . 3_666 -76.69(16) ?
O4 Sr1 O2 Sr1 4_565 . . 3_666 -140.45(15) ?
O4 Sr1 O2 Sr1 3_656 . . 3_666 75.29(16) ?
O1 Sr1 O2 Sr1 . . . 3_666 143.9(2) ?
C7 Sr1 O2 Sr1 . . . 3_666 138.3(4) ?
O4 C8 O3 Sr1 . . . 2_645 -133.7(5) ?
C2 C8 O3 Sr1 . . . 2_645 46.4(8) ?
O4 C8 O3 Sr1 . . . 1_545 66.2(8) ?
C2 C8 O3 Sr1 . . . 1_545 -113.8(6) ?
O3 C8 O4 Sr1 . . . 4_566 83.7(8) ?
C2 C8 O4 Sr1 . . . 4_566 -96.3(7) ?
O3 C8 O4 Sr1 . . . 3_656 -51.5(8) ?
C2 C8 O4 Sr1 . . . 3_656 128.5(5) ?
