#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:42:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202088.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_7202088
loop_
_publ_author_name
'Carlucci, Lucia'
'Ciani, Gianfranco'
'Maggini, Simona'
'Proserpio, Davide M.'
_publ_section_title
;
 Metal--organic coordination frameworks assembled with the long
 flexible ligand 4,4′-bis(imidazol-1-ylmethyl)biphenyl
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1191
_journal_paper_doi               10.1039/b803815e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C20 H20 Cd N4 O5 S'
_chemical_formula_weight         540.86
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6483(4)
_cell_length_b                   30.7546(16)
_cell_length_c                   11.2156(6)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2638.1(2)
_computing_molecular_graphics    TOPOS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-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  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33232
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        10
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colum
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_obs          0.0609
_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)+(0.0669P)²+9.5023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1579
_refine_ls_wR_factor_obs         0.1503
_reflns_number_observed          2003
_reflns_number_total             2372
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b803815e.txt
_cod_data_source_block           1_lu667_Cd(bimb)(H2O)(SO4)
_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      'Pnma '
_cod_database_code               7202088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
C1 C -0.4054(9) 0.3477(2) -0.3766(6) 0.0456(16) Uani 1 1 d . . .
H1 H -0.3798 0.3384 -0.4536 0.055 Uiso 1 1 calc R . .
C2 C -0.4601(9) 0.3484(2) -0.1884(6) 0.0446(16) Uani 1 1 d . . .
H2 H -0.4806 0.3391 -0.1107 0.053 Uiso 1 1 calc R . .
C3 C -0.4588(11) 0.3898(3) -0.2250(7) 0.060(2) Uani 1 1 d . . .
H3 H -0.4767 0.4143 -0.1780 0.072 Uiso 1 1 calc R . .
C4 C -0.4115(10) 0.4271(3) -0.4233(8) 0.061(2) Uani 1 1 d . . .
H4A H -0.3624 0.4183 -0.4993 0.073 Uiso 1 1 calc R . .
H4B H -0.3333 0.4483 -0.3877 0.073 Uiso 1 1 calc R . .
C5 C -0.5910(11) 0.4478(3) -0.4434(7) 0.059(2) Uani 1 1 d . . .
C6 C -0.6451(10) 0.4828(2) -0.3753(8) 0.057(2) Uani 1 1 d . . .
H6 H -0.5737 0.4932 -0.3145 0.069 Uiso 1 1 calc R . .
C7 C -0.8072(9) 0.5028(2) -0.3972(6) 0.0490(18) Uani 1 1 d . . .
H7 H -0.8426 0.5258 -0.3491 0.059 Uiso 1 1 calc R . .
C8 C -0.9144(11) 0.4893(2) -0.4876(7) 0.058(2) Uani 1 1 d . . .
C9 C -0.8572(13) 0.4531(3) -0.5530(8) 0.084(3) Uani 1 1 d . . .
H9 H -0.9278 0.4423 -0.6135 0.100 Uiso 1 1 calc R . .
C10 C -0.6995(13) 0.4334(3) -0.5299(8) 0.080(3) Uani 1 1 d . . .
H10 H -0.6667 0.4093 -0.5750 0.096 Uiso 1 1 calc R . .
N1 N -0.4258(7) 0.32166(17) -0.2845(5) 0.0411(13) Uani 1 1 d . . .
N2 N -0.4262(7) 0.38920(18) -0.3448(5) 0.0466(14) Uani 1 1 d . . .
O1W O -0.1934(8) 0.2500 -0.1231(5) 0.0402(15) Uani 1 2 d S . .
H1W1 H -0.2075 0.2244 -0.0735 0.048 Uiso 0.50 1 calc PR . .
H1W2 H -0.2075 0.2756 -0.0735 0.048 Uiso 0.50 1 calc PR . .
O11 O -0.5820(8) 0.2886(3) 0.0645(6) 0.102(3) Uani 1 1 d D . .
O12 O -0.6148(8) 0.2500 -0.1199(5) 0.0421(15) Uani 1 2 d SD . .
O13 O -0.8502(9) 0.2500 0.0159(6) 0.080(3) Uani 1 2 d SD . .
S S -0.6551(3) 0.2500 0.0077(2) 0.0568(8) Uani 1 2 d S . .
Cd Cd -0.40477(9) 0.2500 -0.28167(5) 0.0371(2) Uani 1 2 d S . .
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
N1 C1 N2 110.9(6) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
C3 C2 N1 109.0(6) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 106.9(7) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N2 C4 C5 110.6(6) . . ?
N2 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C6 118.0(7) . . ?
C10 C5 C4 121.3(8) . . ?
C6 C5 C4 120.7(8) . . ?
C5 C6 C7 120.5(8) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 121.7(7) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 116.2(7) . . ?
C7 C8 C8 121.9(9) . 5_364 ?
C9 C8 C8 121.8(10) . 5_364 ?
C10 C9 C8 121.7(9) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C5 C10 C9 121.8(8) . . ?
C5 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C1 N1 C2 105.9(6) . . ?
C1 N1 Cd 127.5(5) . . ?
C2 N1 Cd 126.6(4) . . ?
C1 N2 C3 107.3(6) . . ?
C1 N2 C4 126.2(6) . . ?
C3 N2 C4 126.5(6) . . ?
Cd O1W Cd 106.4(2) . 6_655 ?
Cd O1W H1W1 110.4 . . ?
Cd O1W H1W1 110.4 6_655 . ?
Cd O1W H1W2 110.4 . . ?
Cd O1W H1W2 110.4 6_655 . ?
H1W1 O1W H1W2 108.6 . . ?
S O12 Cd 150.6(4) . . ?
S O12 Cd 104.3(3) . 6 ?
Cd O12 Cd 105.1(2) . 6 ?
O11 S O11 108.9(7) . 8_565 ?
O11 S O12 110.3(3) . . ?
O11 S O12 110.3(3) 8_565 . ?
O11 S O13 110.9(3) . . ?
O11 S O13 110.9(3) 8_565 . ?
O12 S O13 105.7(4) . . ?
N1 Cd N1 171.5(3) 8_565 . ?
N1 Cd O1W 93.41(14) 8_565 . ?
N1 Cd O1W 93.41(14) . . ?
N1 Cd O12 87.84(14) 8_565 . ?
N1 Cd O12 87.84(14) . . ?
O1W Cd O12 83.8(2) . . ?
N1 Cd O1W 85.88(14) 8_565 6 ?
N1 Cd O1W 85.88(14) . 6 ?
O1W Cd O1W 158.09(18) . 6 ?
O12 Cd O1W 74.29(19) . 6 ?
N1 Cd O12 93.38(14) 8_565 6_655 ?
N1 Cd O12 93.38(14) . 6_655 ?
O1W Cd O12 74.20(19) . 6_655 ?
O12 Cd O12 157.99(17) . 6_655 ?
O1W Cd O12 127.72(18) 6 6_655 ?
N1 Cd O13 89.85(14) 8_565 6_655 ?
N1 Cd O13 89.85(14) . 6_655 ?
O1W Cd O13 128.7(2) . 6_655 ?
O12 Cd O13 147.5(2) . 6_655 ?
O1W Cd O13 73.2(2) 6 6_655 ?
O12 Cd O13 54.5(2) 6_655 6_655 ?
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
C1 N1 1.316(8) . ?
C1 N2 1.336(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.338(10) . ?
C2 N1 1.380(8) . ?
C2 H2 0.9300 . ?
C3 N2 1.366(10) . ?
C3 H3 0.9300 . ?
C4 N2 1.466(9) . ?
C4 C5 1.530(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.352(12) . ?
C5 C6 1.384(11) . ?
C6 C7 1.405(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(11) . ?
C8 C8 1.492(15) 5_364 ?
C9 C10 1.376(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N1 Cd 2.210(5) . ?
O1W Cd 2.404(6) . ?
O1W Cd 2.453(6) 6_655 ?
O1W H1W1 0.9700 . ?
O1W H1W2 0.9700 . ?
O11 S 1.458(7) . ?
O12 S 1.464(6) . ?
O12 Cd 2.423(6) . ?
O12 Cd 2.477(6) 6 ?
O13 S 1.495(8) . ?
S O11 1.458(7) 8_565 ?
Cd N1 2.210(5) 8_565 ?
Cd O1W 2.453(6) 6 ?
Cd O12 2.477(6) 6_655 ?
Cd O13 2.660(7) 6_655 ?
