#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:49:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179130 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/92/4309287.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_4309287
loop_
_publ_author_name
'Zhaofu Fei'
'Tilmann J. Geldbach'
'Dongbin Zhao'
'Rosario Scopelliti'
'Paul J. Dyson'
_publ_section_title
;
A Nearly Planar Water Sheet Sandwiched between Strontium-Imidazolium
Carboxylate Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5200
_journal_page_last               5202
_journal_paper_doi               10.1021/ic0504238
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C14 H22 N4 O12 Sr'
_chemical_formula_weight         525.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           27
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2c'
_symmetry_space_group_name_H-M   'P c c 2'
_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            2
_cell_length_a                   14.545(3)
_cell_length_b                   8.514(5)
_cell_length_c                   8.5619(14)
_cell_measurement_reflns_used    4984
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.03295
_cell_measurement_theta_min      2.3437
_cell_volume                     1060.3(7)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6102
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166) 
  
_exptl_special_details 
  
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1727
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0327
_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)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                1522
_reflns_number_total             1727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0504238si20050504_123906.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'RefDelf' changed to
'refdelf' 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        1060.2(6)
_cod_database_code               4309287
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, 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 0.0000 0.0000 0.13335(13) 0.01315(15) Uani 1 2 d S . .
O4 O 0.02227(17) -0.8356(3) -0.1255(5) 0.0212(6) Uani 1 1 d . . .
O3 O 0.0677(2) -0.6956(3) 0.0792(3) 0.0223(7) Uani 1 1 d . . .
O1 O 0.16351(18) -0.0757(3) 0.0986(4) 0.0282(8) Uani 1 1 d . . .
O6 O 0.4580(2) -0.8505(3) 0.0237(4) 0.0290(7) Uani 1 1 d D . .
O5 O 0.4799(2) -0.6596(4) -0.2382(4) 0.0372(9) Uani 1 1 d D . .
O2 O 0.27862(19) 0.0962(3) 0.0781(4) 0.0301(8) Uani 1 1 d . . .
N2 N 0.1830(2) -0.5118(3) -0.1012(8) 0.0139(9) Uani 1 1 d . . .
N1 N 0.2619(2) -0.3066(4) -0.0518(4) 0.0190(7) Uani 1 1 d . . .
C2 C 0.2958(3) -0.1438(4) -0.0522(6) 0.0257(10) Uani 1 1 d . . .
H2A H 0.2950 -0.1037 -0.1607 0.031 Uiso 1 1 calc R . .
H2B H 0.3605 -0.1432 -0.0161 0.031 Uiso 1 1 calc R . .
C3 C 0.1902(2) -0.3600(4) -0.1307(6) 0.0183(8) Uani 1 1 d . . .
H3A H 0.1510 -0.3001 -0.1966 0.022 Uiso 1 1 calc R . .
C1 C 0.2403(3) -0.0329(5) 0.0505(6) 0.0189(9) Uani 1 1 d . . .
C6 C 0.1178(3) -0.6204(5) -0.1782(5) 0.0215(10) Uani 1 1 d . . .
H6A H 0.1522 -0.6884 -0.2515 0.026 Uiso 1 1 calc R . .
H6B H 0.0731 -0.5584 -0.2398 0.026 Uiso 1 1 calc R . .
C7 C 0.0657(3) -0.7234(4) -0.0629(5) 0.0179(9) Uani 1 1 d . . .
C4 C 0.3023(3) -0.4270(5) 0.0284(5) 0.0275(11) Uani 1 1 d . . .
H4A H 0.3548 -0.4211 0.0942 0.033 Uiso 1 1 calc R . .
C5 C 0.2516(3) -0.5575(5) -0.0055(5) 0.0228(10) Uani 1 1 d . . .
H5A H 0.2626 -0.6611 0.0313 0.027 Uiso 1 1 calc R . .
H50 H 0.499(7) -0.720(11) -0.329(8) 0.17(5) Uiso 1 1 d D . .
H51 H 0.468(7) -0.729(10) -0.150(8) 0.17(4) Uiso 1 1 d D . .
H60 H 0.489(6) -0.951(6) 0.031(14) 0.17(5) Uiso 1 1 d D . .
H61 H 0.3936(19) -0.860(10) 0.048(10) 0.14(4) Uiso 1 1 d 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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O1 Sr1 O1 166.25(16) 2 . ?
O1 Sr1 O4 80.24(9) 2 4_565 ?
O1 Sr1 O4 111.48(10) . 4_565 ?
O1 Sr1 O4 111.48(10) 2 3_545 ?
O1 Sr1 O4 80.24(9) . 3_545 ?
O4 Sr1 O4 69.66(16) 4_565 3_545 ?
O1 Sr1 O4 85.38(10) 2 2_545 ?
O1 Sr1 O4 83.08(9) . 2_545 ?
O4 Sr1 O4 165.43(11) 4_565 2_545 ?
O4 Sr1 O4 114.20(10) 3_545 2_545 ?
O1 Sr1 O4 83.08(9) 2 1_565 ?
O1 Sr1 O4 85.38(10) . 1_565 ?
O4 Sr1 O4 114.20(10) 4_565 1_565 ?
O4 Sr1 O4 165.43(11) 3_545 1_565 ?
O4 Sr1 O4 65.88(14) 2_545 1_565 ?
O1 Sr1 O3 83.34(9) 2 2_545 ?
O1 Sr1 O3 94.39(9) . 2_545 ?
O4 Sr1 O3 127.11(10) 4_565 2_545 ?
O4 Sr1 O3 70.58(10) 3_545 2_545 ?
O4 Sr1 O3 47.95(10) 2_545 2_545 ?
O4 Sr1 O3 113.14(10) 1_565 2_545 ?
O1 Sr1 O3 94.39(9) 2 1_565 ?
O1 Sr1 O3 83.34(9) . 1_565 ?
O4 Sr1 O3 70.58(10) 4_565 1_565 ?
O4 Sr1 O3 127.11(10) 3_545 1_565 ?
O4 Sr1 O3 113.14(10) 2_545 1_565 ?
O4 Sr1 O3 47.95(10) 1_565 1_565 ?
O3 Sr1 O3 161.02(13) 2_545 1_565 ?
O1 Sr1 C7 80.44(10) 2 2_545 ?
O1 Sr1 C7 91.95(10) . 2_545 ?
O4 Sr1 C7 147.39(11) 4_565 2_545 ?
O4 Sr1 C7 93.62(12) 3_545 2_545 ?
O4 Sr1 C7 24.38(11) 2_545 2_545 ?
O4 Sr1 C7 89.14(12) 1_565 2_545 ?
O3 Sr1 C7 24.01(9) 2_545 2_545 ?
O3 Sr1 C7 137.01(12) 1_565 2_545 ?
O1 Sr1 C7 91.95(10) 2 1_565 ?
O1 Sr1 C7 80.44(10) . 1_565 ?
O4 Sr1 C7 93.62(12) 4_565 1_565 ?
O4 Sr1 C7 147.39(11) 3_545 1_565 ?
O4 Sr1 C7 89.14(12) 2_545 1_565 ?
O4 Sr1 C7 24.38(11) 1_565 1_565 ?
O3 Sr1 C7 137.01(12) 2_545 1_565 ?
O3 Sr1 C7 24.01(9) 1_565 1_565 ?
C7 Sr1 C7 113.05(17) 2_545 1_565 ?
O1 Sr1 Sr1 96.88(8) 2 3 ?
O1 Sr1 Sr1 96.88(8) . 3 ?
O4 Sr1 Sr1 34.83(8) 4_565 3 ?
O4 Sr1 Sr1 34.83(8) 3_545 3 ?
O4 Sr1 Sr1 147.06(7) 2_545 3 ?
O4 Sr1 Sr1 147.06(7) 1_565 3 ?
O3 Sr1 Sr1 99.49(6) 2_545 3 ?
O3 Sr1 Sr1 99.49(6) 1_565 3 ?
C7 Sr1 Sr1 123.48(9) 2_545 3 ?
C7 Sr1 Sr1 123.48(9) 1_565 3 ?
O1 Sr1 Sr1 83.12(8) 2 3_554 ?
O1 Sr1 Sr1 83.12(8) . 3_554 ?
O4 Sr1 Sr1 145.17(8) 4_565 3_554 ?
O4 Sr1 Sr1 145.17(8) 3_545 3_554 ?
O4 Sr1 Sr1 32.94(7) 2_545 3_554 ?
O4 Sr1 Sr1 32.94(7) 1_565 3_554 ?
O3 Sr1 Sr1 80.51(6) 2_545 3_554 ?
O3 Sr1 Sr1 80.51(6) 1_565 3_554 ?
C7 Sr1 Sr1 56.52(9) 2_545 3_554 ?
C7 Sr1 Sr1 56.52(9) 1_565 3_554 ?
Sr1 Sr1 Sr1 180.0 3 3_554 ?
C7 O4 Sr1 146.4(3) . 3_544 ?
C7 O4 Sr1 96.1(3) . 1_545 ?
Sr1 O4 Sr1 112.23(9) 3_544 1_545 ?
C7 O3 Sr1 88.7(2) . 1_545 ?
C1 O1 Sr1 145.4(3) . . ?
H60 O6 H61 111(3) . . ?
H50 O5 H51 111(3) . . ?
C3 N2 C5 109.9(4) . . ?
C3 N2 C6 125.2(4) . . ?
C5 N2 C6 124.4(3) . . ?
C3 N1 C4 109.7(3) . . ?
C3 N1 C2 125.9(4) . . ?
C4 N1 C2 124.3(4) . . ?
N1 C2 C1 113.9(3) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 N1 107.5(4) . . ?
N2 C3 H3A 126.3 . . ?
N1 C3 H3A 126.3 . . ?
O1 C1 O2 126.3(4) . . ?
O1 C1 C2 119.1(4) . . ?
O2 C1 C2 114.6(3) . . ?
N2 C6 C7 113.0(4) . . ?
N2 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O3 C7 O4 124.8(4) . . ?
O3 C7 C6 121.0(3) . . ?
O4 C7 C6 114.2(4) . . ?
O3 C7 Sr1 67.3(2) . 1_545 ?
O4 C7 Sr1 59.5(3) . 1_545 ?
C6 C7 Sr1 163.6(3) . 1_545 ?
C5 C4 N1 105.8(4) . . ?
C5 C4 H4A 127.1 . . ?
N1 C4 H4A 127.1 . . ?
N2 C5 C4 107.1(4) . . ?
N2 C5 H5A 126.5 . . ?
C4 C5 H5A 126.5 . . ?
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 O1 2.482(3) 2 ?
Sr1 O1 2.482(3) . ?
Sr1 O4 2.515(4) 4_565 ?
Sr1 O4 2.515(4) 3_545 ?
Sr1 O4 2.641(4) 2_545 ?
Sr1 O4 2.641(4) 1_565 ?
Sr1 O3 2.810(3) 2_545 ?
Sr1 O3 2.810(3) 1_565 ?
Sr1 C7 3.047(4) 2_545 ?
Sr1 C7 3.047(4) 1_565 ?
Sr1 Sr1 4.2810(7) 3 ?
Sr1 Sr1 4.2810(7) 3_554 ?
O4 C7 1.265(5) . ?
O4 Sr1 2.515(4) 3_544 ?
O4 Sr1 2.641(4) 1_545 ?
O3 C7 1.240(5) . ?
O3 Sr1 2.810(3) 1_545 ?
O1 C1 1.245(5) . ?
O6 H60 0.97(2) . ?
O6 H61 0.96(2) . ?
O5 H50 0.97(2) . ?
O5 H51 0.97(2) . ?
O2 C1 1.255(5) . ?
N2 C3 1.321(4) . ?
N2 C5 1.349(6) . ?
N2 C6 1.479(5) . ?
N1 C3 1.324(5) . ?
N1 C4 1.367(6) . ?
N1 C2 1.471(5) . ?
C2 C1 1.522(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9500 . ?
C6 C7 1.522(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 Sr1 3.047(4) 1_545 ?
C4 C5 1.364(6) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Sr1 O1 C1 65.6(6) 2 . . . ?
O4 Sr1 O1 C1 -81.7(6) 4_565 . . . ?
O4 Sr1 O1 C1 -145.1(6) 3_545 . . . ?
O4 Sr1 O1 C1 98.8(6) 2_545 . . . ?
O4 Sr1 O1 C1 32.6(6) 1_565 . . . ?
O3 Sr1 O1 C1 145.5(6) 2_545 . . . ?
O3 Sr1 O1 C1 -15.6(6) 1_565 . . . ?
C7 Sr1 O1 C1 121.5(6) 2_545 . . . ?
C7 Sr1 O1 C1 8.5(6) 1_565 . . . ?
Sr1 Sr1 O1 C1 -114.4(6) 3 . . . ?
Sr1 Sr1 O1 C1 65.6(6) 3_554 . . . ?
C3 N1 C2 C1 78.4(6) . . . . ?
C4 N1 C2 C1 -103.4(5) . . . . ?
C5 N2 C3 N1 -1.4(6) . . . . ?
C6 N2 C3 N1 -173.4(4) . . . . ?
C4 N1 C3 N2 0.8(5) . . . . ?
C2 N1 C3 N2 179.2(4) . . . . ?
Sr1 O1 C1 O2 47.0(8) . . . . ?
Sr1 O1 C1 C2 -133.1(4) . . . . ?
N1 C2 C1 O1 -14.3(6) . . . . ?
N1 C2 C1 O2 165.6(4) . . . . ?
C3 N2 C6 C7 -131.9(5) . . . . ?
C5 N2 C6 C7 57.2(6) . . . . ?
Sr1 O3 C7 O4 15.9(4) 1_545 . . . ?
Sr1 O3 C7 C6 -164.0(3) 1_545 . . . ?
Sr1 O4 C7 O3 -164.9(3) 3_544 . . . ?
Sr1 O4 C7 O3 -17.1(4) 1_545 . . . ?
Sr1 O4 C7 C6 15.0(6) 3_544 . . . ?
Sr1 O4 C7 C6 162.9(3) 1_545 . . . ?
Sr1 O4 C7 Sr1 -147.9(5) 3_544 . . 1_545 ?
N2 C6 C7 O3 12.0(5) . . . . ?
N2 C6 C7 O4 -168.0(3) . . . . ?
N2 C6 C7 Sr1 -104.2(10) . . . 1_545 ?
C3 N1 C4 C5 0.1(5) . . . . ?
C2 N1 C4 C5 -178.4(4) . . . . ?
C3 N2 C5 C4 1.4(6) . . . . ?
C6 N2 C5 C4 173.5(5) . . . . ?
N1 C4 C5 N2 -0.9(5) . . . . ?
