#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003719.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_7003719
loop_
_publ_author_name
'Burrows, Andrew D.'
'Cassar, Kevin'
'Düren, Tina'
'Friend, Richard M. W.'
'Mahon, Mary F.'
'Rigby, Sean P.'
'Savarese, Teresa L.'
_publ_section_title
;
 Syntheses, structures and properties of cadmium benzenedicarboxylate
 metal--organic frameworks
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2465
_journal_page_last               2474
_journal_paper_doi               10.1039/b718947h
_journal_year                    2008
_chemical_formula_sum            'C34 H34 Cd3 N2 O14'
_chemical_formula_weight         1031.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 128.996(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0960(11)
_cell_length_b                   10.7885(5)
_cell_length_c                   17.5107(8)
_cell_measurement_reflns_used    12236
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.388
_cell_measurement_theta_min      3.007
_cell_volume                     3684.6(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6868
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18981
_diffrn_reflns_theta_full        29.42
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0325P)²+3.5224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                4936
_reflns_number_total             5385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718947h.txt
_cod_data_source_block           compound_5_bath121
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 '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_sg_symbol_H-M      C2/c
_cod_database_code               7003719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cd1 Cd 0.0000 0.718171(18) 0.2500 0.02349(6) Uani 1 2 d S . .
Cd2 Cd 0.174338(6) 0.820979(12) 0.387377(8) 0.02455(5) Uani 1 1 d . . .
O1 O 0.04776(8) 0.58879(17) 0.21209(13) 0.0438(4) Uani 1 1 d . A .
O2 O 0.15759(9) 0.6452(2) 0.30891(13) 0.0537(5) Uani 1 1 d . A .
O3 O 0.09924(7) 0.26375(15) -0.08146(9) 0.0304(3) Uani 1 1 d . . .
O4 O 0.20923(7) 0.29854(15) 0.02518(10) 0.0345(3) Uani 1 1 d . . .
O5 O 0.05326(7) 0.87875(16) 0.23516(10) 0.0370(3) Uani 1 1 d . A .
O6 O 0.14550(8) 0.9282(2) 0.25427(12) 0.0615(6) Uani 1 1 d . A .
O7 O 0.1842(3) 0.9939(5) 0.4702(3) 0.0510(10) Uani 0.70 1 d P A 1
N1 N 0.1409(4) 1.1703(5) 0.4763(5) 0.1039(15) Uani 0.70 1 d PU A 1
C1 C 0.10727(10) 0.5879(2) 0.23869(14) 0.0333(4) Uani 1 1 d . . .
C2 C 0.11882(10) 0.5101(2) 0.17873(14) 0.0320(4) Uani 1 1 d . A .
C3 C 0.06724(11) 0.4371(3) 0.10240(17) 0.0453(6) Uani 1 1 d . . .
H3 H 0.0247 0.4310 0.0901 0.054 Uiso 1 1 calc R A .
C4 C 0.07694(11) 0.3722(3) 0.04325(17) 0.0449(6) Uani 1 1 d . A .
H4 H 0.0407 0.3238 -0.0101 0.054 Uiso 1 1 calc R . .
C5 C 0.13933(9) 0.37830(19) 0.06212(13) 0.0294(4) Uani 1 1 d . . .
C6 C 0.19161(11) 0.4492(3) 0.14013(18) 0.0451(6) Uani 1 1 d . A .
H6 H 0.2350 0.4521 0.1546 0.054 Uiso 1 1 calc R . .
C7 C 0.18111(11) 0.5162(3) 0.19746(18) 0.0456(6) Uani 1 1 d . . .
H7 H 0.2169 0.5664 0.2497 0.055 Uiso 1 1 calc R A .
C8 C 0.14968(9) 0.31077(17) -0.00191(13) 0.0251(3) Uani 1 1 d . A .
C9 C 0.08187(10) 0.9200(2) 0.20214(14) 0.0352(4) Uani 1 1 d . A .
C10 C 0.03922(9) 0.9628(2) 0.09766(13) 0.0320(4) Uani 1 1 d . . .
C11 C 0.06982(10) 1.0150(3) 0.06208(16) 0.0519(7) Uani 1 1 d . . .
H11 H 0.1181 1.0259 0.1047 0.062 Uiso 1 1 calc R . .
C12 C -0.03087(11) 0.9483(3) 0.03523(17) 0.0485(6) Uani 1 1 d . . .
H12 H -0.0527 0.9130 0.0590 0.058 Uiso 1 1 calc R . .
C13 C 0.1407(4) 1.0761(5) 0.4306(5) 0.0886(15) Uani 0.70 1 d PU A 1
H13 H 0.1045 1.0700 0.3618 0.106 Uiso 0.70 1 calc PR A 1
C14 C 0.1953(5) 1.1804(7) 0.5857(7) 0.110(2) Uani 0.70 1 d PU A 1
H14A H 0.1753 1.2224 0.6127 0.131 Uiso 0.70 1 calc PR A 1
H14B H 0.2085 1.0956 0.6136 0.131 Uiso 0.70 1 calc PR A 1
C15 C 0.2563(6) 1.2456(9) 0.6189(7) 0.125(3) Uani 0.70 1 d PU A 1
H15A H 0.2885 1.2468 0.6909 0.188 Uiso 0.70 1 calc PR A 1
H15B H 0.2445 1.3309 0.5941 0.188 Uiso 0.70 1 calc PR A 1
H15C H 0.2776 1.2038 0.5945 0.188 Uiso 0.70 1 calc PR A 1
C16 C 0.0742(6) 1.2531(8) 0.4131(7) 0.122(2) Uani 0.70 1 d PU A 1
H16A H 0.0367 1.2060 0.3546 0.146 Uiso 0.70 1 calc PR A 1
H16B H 0.0596 1.2739 0.4526 0.146 Uiso 0.70 1 calc PR A 1
C17 C 0.0855(6) 1.3567(8) 0.3846(8) 0.145(3) Uani 0.70 1 d PU A 1
H17A H 0.0451 1.4104 0.3515 0.217 Uiso 0.70 1 calc PR A 1
H17B H 0.0945 1.3365 0.3391 0.217 Uiso 0.70 1 calc PR A 1
H17C H 0.1253 1.3997 0.4421 0.217 Uiso 0.70 1 calc PR A 1
O7A O 0.1804(9) 1.0096(15) 0.4406(8) 0.063(3) Uani 0.30 1 d P A 2
N1A N 0.1919(9) 1.1804(14) 0.5362(13) 0.093(2) Uani 0.30 1 d PU A 2
C13A C 0.2002(9) 1.0499(17) 0.5214(12) 0.090(3) Uani 0.30 1 d PU A 2
H13A H 0.2214 0.9943 0.5753 0.108 Uiso 0.30 1 calc PR A 2
C14A C 0.2161(11) 1.2032(19) 0.6372(14) 0.095(3) Uani 0.30 1 d PU A 2
H14C H 0.2218 1.1242 0.6703 0.114 Uiso 0.30 1 calc PR A 2
H14D H 0.1833 1.2563 0.6358 0.114 Uiso 0.30 1 calc PR A 2
C15A C 0.2834(11) 1.2672(19) 0.6883(15) 0.110(4) Uani 0.30 1 d PU A 2
H15D H 0.3017 1.2894 0.7551 0.165 Uiso 0.30 1 calc PR A 2
H15E H 0.2770 1.3425 0.6520 0.165 Uiso 0.30 1 calc PR A 2
H15F H 0.3156 1.2117 0.6913 0.165 Uiso 0.30 1 calc PR A 2
C16A C 0.1557(10) 1.256(2) 0.4607(12) 0.098(3) Uani 0.30 1 d PU A 2
H16C H 0.1408 1.2132 0.4000 0.118 Uiso 0.30 1 calc PR A 2
H16D H 0.1831 1.3294 0.4712 0.118 Uiso 0.30 1 calc PR A 2
C17A C 0.0980(12) 1.291(2) 0.4532(15) 0.111(5) Uani 0.30 1 d PU A 2
H17D H 0.0665 1.3398 0.3932 0.166 Uiso 0.30 1 calc PR A 2
H17E H 0.1133 1.3410 0.5105 0.166 Uiso 0.30 1 calc PR A 2
H17F H 0.0745 1.2167 0.4506 0.166 Uiso 0.30 1 calc PR A 2
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'
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
O1 Cd1 O1 101.11(10) 2 . ?
O1 Cd1 O5 88.75(6) 2 2 ?
O1 Cd1 O5 168.17(7) . 2 ?
O1 Cd1 O5 168.17(7) 2 . ?
O1 Cd1 O5 88.75(6) . . ?
O5 Cd1 O5 82.29(8) 2 . ?
O1 Cd1 O3 91.23(6) 2 6_566 ?
O1 Cd1 O3 94.72(6) . 6_566 ?
O5 Cd1 O3 91.55(5) 2 6_566 ?
O5 Cd1 O3 81.36(5) . 6_566 ?
O1 Cd1 O3 94.72(6) 2 5_565 ?
O1 Cd1 O3 91.23(6) . 5_565 ?
O5 Cd1 O3 81.36(5) 2 5_565 ?
O5 Cd1 O3 91.55(5) . 5_565 ?
O3 Cd1 O3 170.63(8) 6_566 5_565 ?
O7A Cd2 O2 170.4(3) . . ?
O7A Cd2 O6 81.7(2) . . ?
O2 Cd2 O6 89.19(9) . . ?
O7A Cd2 O7 12.5(3) . . ?
O2 Cd2 O7 174.33(16) . . ?
O6 Cd2 O7 94.19(13) . . ?
O7A Cd2 O4 95.4(5) . 4 ?
O2 Cd2 O4 89.35(6) . 4 ?
O6 Cd2 O4 100.79(5) . 4 ?
O7 Cd2 O4 94.49(16) . 4 ?
O7A Cd2 O4 100.9(2) . 6_566 ?
O2 Cd2 O4 88.29(7) . 6_566 ?
O6 Cd2 O4 176.21(7) . 6_566 ?
O7 Cd2 O4 88.56(11) . 6_566 ?
O4 Cd2 O4 76.36(5) 4 6_566 ?
O7A Cd2 O3 96.3(4) . 6_566 ?
O2 Cd2 O3 86.94(7) . 6_566 ?
O6 Cd2 O3 128.76(5) . 6_566 ?
O7 Cd2 O3 87.39(16) . 6_566 ?
O4 Cd2 O3 130.20(5) 4 6_566 ?
O4 Cd2 O3 53.92(4) 6_566 6_566 ?
O7A Cd2 O5 86.4(4) . . ?
O2 Cd2 O5 85.70(6) . . ?
O6 Cd2 O5 53.44(5) . . ?
O7 Cd2 O5 92.64(13) . . ?
O4 Cd2 O5 153.74(5) 4 . ?
O4 Cd2 O5 129.12(5) 6_566 . ?
O3 Cd2 O5 75.31(4) 6_566 . ?
O7A Cd2 C9 85.5(3) . . ?
O2 Cd2 C9 84.92(7) . . ?
O6 Cd2 C9 26.63(6) . . ?
O7 Cd2 C9 96.07(12) . . ?
O4 Cd2 C9 126.88(5) 4 . ?
O4 Cd2 C9 155.57(5) 6_566 . ?
O3 Cd2 C9 102.21(5) 6_566 . ?
O5 Cd2 C9 26.99(5) . . ?
C1 O1 Cd1 129.91(14) . . ?
C1 O2 Cd2 135.91(15) . . ?
C8 O3 Cd1 151.21(14) . 5_565 ?
C8 O3 Cd2 91.04(10) . 6_565 ?
Cd1 O3 Cd2 96.06(4) 5_565 6_565 ?
C8 O4 Cd2 161.43(13) . 4_545 ?
C8 O4 Cd2 94.77(11) . 6_565 ?
Cd2 O4 Cd2 103.64(5) 4_545 6_565 ?
C9 O5 Cd1 149.54(16) . . ?
C9 O5 Cd2 85.27(11) . . ?
Cd1 O5 Cd2 95.31(5) . . ?
C9 O6 Cd2 98.58(12) . . ?
C13 O7 Cd2 122.0(4) . . ?
C13 N1 C14 119.6(6) . . ?
C13 N1 C16 115.0(7) . . ?
C14 N1 C16 124.4(6) . . ?
O2 C1 O1 126.62(18) . . ?
O2 C1 C2 116.51(18) . . ?
O1 C1 C2 116.86(18) . . ?
C3 C2 C7 119.24(17) . . ?
C3 C2 C1 121.18(17) . . ?
C7 C2 C1 119.52(18) . . ?
C2 C3 C4 120.71(18) . . ?
C5 C4 C3 119.99(19) . . ?
C4 C5 C6 119.29(17) . . ?
C4 C5 C8 120.26(17) . . ?
C6 C5 C8 120.44(16) . . ?
C5 C6 C7 120.48(18) . . ?
C2 C7 C6 120.3(2) . . ?
O3 C8 O4 120.27(16) . . ?
O3 C8 C5 120.00(15) . . ?
O4 C8 C5 119.70(16) . . ?
O6 C9 O5 121.92(18) . . ?
O6 C9 C10 118.29(17) . . ?
O5 C9 C10 119.79(17) . . ?
O6 C9 Cd2 54.79(10) . . ?
O5 C9 Cd2 67.75(10) . . ?
C10 C9 Cd2 169.77(16) . . ?
C12 C10 C11 119.01(17) . . ?
C12 C10 C9 120.62(17) . . ?
C11 C10 C9 120.36(17) . . ?
C10 C11 C12 120.70(18) . 5_575 ?
C10 C12 C11 120.29(18) . 5_575 ?
O7 C13 N1 124.2(7) . . ?
C15 C14 N1 115.8(10) . . ?
C17 C16 N1 110.9(10) . . ?
C13A O7A Cd2 132.4(12) . . ?
C16A N1A C13A 120.1(16) . . ?
C16A N1A C14A 127.0(16) . . ?
C13A N1A C14A 111.8(15) . . ?
O7A C13A N1A 122.3(16) . . ?
N1A C14A C15A 104.6(17) . . ?
N1A C16A C17A 106.2(17) . . ?
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 O1 2.1971(15) 2 ?
Cd1 O1 2.1971(15) . ?
Cd1 O5 2.3005(15) 2 ?
Cd1 O5 2.3005(15) . ?
Cd1 O3 2.3876(13) 6_566 ?
Cd1 O3 2.3876(13) 5_565 ?
Cd2 O7A 2.203(16) . ?
Cd2 O2 2.2209(18) . ?
Cd2 O6 2.2741(16) . ?
Cd2 O7 2.279(5) . ?
Cd2 O4 2.3043(13) 4 ?
Cd2 O4 2.3649(14) 6_566 ?
Cd2 O3 2.4453(13) 6_566 ?
Cd2 O5 2.5560(15) . ?
Cd2 C9 2.7523(18) . ?
O1 C1 1.254(2) . ?
O2 C1 1.239(3) . ?
O3 C8 1.257(2) . ?
O3 Cd1 2.3876(13) 5_565 ?
O3 Cd2 2.4453(13) 6_565 ?
O4 C8 1.259(2) . ?
O4 Cd2 2.3043(13) 4_545 ?
O4 Cd2 2.3649(13) 6_565 ?
O5 C9 1.253(2) . ?
O6 C9 1.248(3) . ?
O7 C13 1.228(8) . ?
N1 C13 1.292(7) . ?
N1 C14 1.502(11) . ?
N1 C16 1.579(11) . ?
C1 C2 1.508(2) . ?
C2 C3 1.380(3) . ?
C2 C7 1.382(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.385(3) . ?
C5 C8 1.491(2) . ?
C6 C7 1.390(3) . ?
C9 C10 1.497(2) . ?
C10 C12 1.376(3) . ?
C10 C11 1.377(3) . ?
C11 C12 1.385(3) 5_575 ?
C12 C11 1.385(3) 5_575 ?
C14 C15 1.433(15) . ?
C16 C17 1.326(15) . ?
O7A C13A 1.246(18) . ?
N1A C16A 1.31(2) . ?
N1A C13A 1.47(2) . ?
N1A C14A 1.49(2) . ?
C14A C15A 1.49(3) . ?
C16A C17A 1.42(3) . ?
