#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103005.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_7103005
loop_
_publ_author_name
'Xue, Dong-Xu'
'Zhang, Wei-Xiong'
'Chen, Xiao-Ming'
'Wang, He-Zhou'
_publ_section_title
;
 Single-crystal-to-single-crystal transformation involving release of
 bridging water molecules and conversion of chain helicity in a chiral
 three-dimensional metal-organic framework.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1551
_journal_page_last               1553
_journal_paper_doi               10.1039/b717885a
_journal_year                    2008
_chemical_formula_sum            'C6 H4 Cd N2 O4 S3'
_chemical_formula_weight         376.69
_chemical_name_common            'cadmium bct'
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   4.723(3)
_cell_length_b                   8.316(6)
_cell_length_c                   25.618(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1006.2(12)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan '
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5685
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.528
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1958
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0580
_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)+(0.0523P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                1599
_reflns_number_total             1958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717885a.txt
_cod_data_source_block           2pmm
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7103005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Cd1 Cd -0.18697(19) -0.15410(10) 0.06271(3) 0.0229(2) Uani 1 1 d . . .
S1 S -0.9516(7) 0.4083(4) -0.27485(12) 0.0317(8) Uani 1 1 d . . .
S2 S -0.5300(7) 0.2453(4) -0.19880(11) 0.0318(7) Uani 1 1 d . . .
S3 S -0.3086(8) 0.2505(3) -0.08713(10) 0.0300(6) Uani 1 1 d . . .
O1 O -1.1292(15) 0.3149(8) -0.3739(3) 0.0254(19) Uani 1 1 d . . .
O2 O -0.7634(17) 0.1786(9) -0.4025(3) 0.037(2) Uani 1 1 d . . .
O3 O -0.211(2) 0.0453(9) 0.0032(3) 0.035(2) Uani 1 1 d . . .
O4 O -0.5395(19) -0.1366(9) -0.0115(3) 0.033(2) Uani 1 1 d . . .
N1 N -0.846(2) 0.4851(10) -0.1763(3) 0.029(2) Uani 1 1 d . . .
N2 N -0.701(3) 0.4487(11) -0.1322(3) 0.034(2) Uani 1 1 d . . .
C1 C -0.884(2) 0.2612(13) -0.3695(4) 0.015(2) Uani 1 1 d . . .
C2 C -0.726(2) 0.2903(12) -0.3165(4) 0.022(3) Uani 1 1 d U . .
H2A H -0.5496 0.3465 -0.3227 0.026 Uiso 1 1 d R . .
H2B H -0.6839 0.1881 -0.3000 0.026 Uiso 1 1 d R . .
C3 C -0.772(2) 0.3878(11) -0.2156(4) 0.022(3) Uani 1 1 d . . .
C4 C -0.525(2) 0.3248(14) -0.1368(4) 0.022(2) Uani 1 1 d . . .
C5 C -0.556(3) 0.1043(12) -0.0615(6) 0.036(3) Uani 1 1 d . . .
H5A H -0.7141 0.1601 -0.0455 0.043 Uiso 1 1 d R . .
H5B H -0.6294 0.0399 -0.0900 0.043 Uiso 1 1 d R . .
C6 C -0.421(2) -0.0042(13) -0.0220(4) 0.021(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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O3 Cd1 O1 153.5(3) . 2_355 ?
O3 Cd1 O4 100.8(3) . 4_545 ?
O1 Cd1 O4 94.5(3) 2_355 4_545 ?
O3 Cd1 O2 111.8(3) . 2_455 ?
O1 Cd1 O2 91.4(3) 2_355 2_455 ?
O4 Cd1 O2 82.8(3) 4_545 2_455 ?
O3 Cd1 N2 88.7(3) . 4 ?
O1 Cd1 N2 83.2(3) 2_355 4 ?
O4 Cd1 N2 161.4(3) 4_545 4 ?
O2 Cd1 N2 78.9(3) 2_455 4 ?
O3 Cd1 O4 54.3(3) . . ?
O1 Cd1 O4 108.6(3) 2_355 . ?
O4 Cd1 O4 79.25(19) 4_545 . ?
O2 Cd1 O4 154.0(3) 2_455 . ?
N2 Cd1 O4 119.0(3) 4 . ?
O3 Cd1 C6 27.0(3) . . ?
O1 Cd1 C6 132.8(3) 2_355 . ?
O4 Cd1 C6 90.9(3) 4_545 . ?
O2 Cd1 C6 135.8(3) 2_455 . ?
N2 Cd1 C6 104.2(3) 4 . ?
O4 Cd1 C6 27.4(3) . . ?
C3 S1 C2 100.1(5) . . ?
C3 S2 C4 88.6(5) . . ?
C4 S3 C5 97.1(6) . . ?
C1 O1 Cd1 102.1(6) . 2_354 ?
C1 O2 Cd1 137.8(7) . 2_454 ?
C6 O3 Cd1 98.4(7) . . ?
C6 O4 Cd1 132.6(7) . 4_445 ?
C6 O4 Cd1 85.3(6) . . ?
Cd1 O4 Cd1 125.9(3) 4_445 . ?
C3 N1 N2 111.2(9) . . ?
C4 N2 N1 114.5(8) . . ?
C4 N2 Cd1 125.8(7) . 4_455 ?
N1 N2 Cd1 117.4(6) . 4_455 ?
O2 C1 O1 124.7(9) . . ?
O2 C1 C2 117.4(8) . . ?
O1 C1 C2 117.8(9) . . ?
C1 C2 S1 108.5(7) . . ?
N1 C3 S2 113.9(8) . . ?
N1 C3 S1 118.0(8) . . ?
S2 C3 S1 127.8(6) . . ?
N2 C4 S2 111.8(8) . . ?
N2 C4 S3 125.1(8) . . ?
S2 C4 S3 123.0(7) . . ?
C6 C5 S3 112.0(8) . . ?
O3 C6 O4 121.8(10) . . ?
O3 C6 C5 119.1(10) . . ?
O4 C6 C5 118.7(10) . . ?
O3 C6 Cd1 54.6(5) . . ?
O4 C6 Cd1 67.3(6) . . ?
C5 C6 Cd1 169.2(8) . . ?
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
Cd1 O3 2.255(8) . ?
Cd1 O1 2.275(7) 2_355 ?
Cd1 O4 2.288(8) 4_545 ?
Cd1 O2 2.316(8) 2_455 ?
Cd1 N2 2.468(9) 4 ?
Cd1 O4 2.532(8) . ?
Cd1 C6 2.736(11) . ?
S1 C3 1.746(11) . ?
S1 C2 1.798(10) . ?
S2 C3 1.703(10) . ?
S2 C4 1.721(10) . ?
S3 C4 1.745(11) . ?
S3 C5 1.810(11) . ?
O1 C1 1.244(11) . ?
O1 Cd1 2.275(7) 2_354 ?
O2 C1 1.230(12) . ?
O2 Cd1 2.316(8) 2_454 ?
O3 C6 1.254(13) . ?
O4 C6 1.263(13) . ?
O4 Cd1 2.288(8) 4_445 ?
N1 C3 1.337(12) . ?
N1 N2 1.357(13) . ?
N2 C4 1.328(14) . ?
N2 Cd1 2.468(9) 4_455 ?
C1 C2 1.567(13) . ?
C5 C6 1.498(15) . ?
