#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:07:28 +0100 (vie 25 de mar de 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003715.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_7003715
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            'C11 H11 Cd N O5'
_chemical_formula_weight         349.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.255(2)
_cell_angle_beta                 102.118(2)
_cell_angle_gamma                91.358(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4523(9)
_cell_length_b                   9.7764(12)
_cell_length_c                   9.8469(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     611.51(13)
_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 0.903
_diffrn_measured_fraction_theta_max 0.903
_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     0.68970
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8031
_diffrn_reflns_theta_full        32.01
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0372
_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)+(0.0548P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3856
_reflns_number_total             4205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718947h.txt
_cod_data_source_block           compound_1_bath84
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'None' changed to
'none' 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      P-1
_cod_database_code               7003715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.23786(2) -0.026218(19) 0.484304(18) 0.01245(7) Uani 1 1 d . . .
O1 O 0.2321(3) -0.1290(3) 0.6720(3) 0.0229(4) Uani 1 1 d . . .
O2 O 0.0696(3) 0.0563(2) 0.6704(2) 0.0164(3) Uani 1 1 d . . .
O3 O 0.4793(3) -0.1061(2) 0.3271(2) 0.0203(4) Uani 1 1 d . . .
O4 O 0.2409(3) -0.2702(2) 0.2874(3) 0.0239(4) Uani 1 1 d . . .
O5 O 0.2530(3) 0.1955(2) 0.4635(3) 0.0208(4) Uani 1 1 d . . .
N1 N 0.3268(4) 0.3291(4) 0.3427(4) 0.0305(6) Uani 1 1 d . . .
C1 C 0.1265(4) -0.0322(3) 0.7287(3) 0.0166(4) Uani 1 1 d . . .
C2 C 0.0630(3) -0.0139(3) 0.8709(3) 0.0152(4) Uani 1 1 d . . .
C3 C 0.1037(4) -0.1190(3) 0.9277(3) 0.0183(5) Uani 1 1 d . . .
H3 H 0.1740 -0.2003 0.8784 0.022 Uiso 1 1 calc R . .
C4 C -0.0405(4) 0.1040(3) 0.9427(3) 0.0183(5) Uani 1 1 d . . .
H4 H -0.0686 0.1750 0.9035 0.022 Uiso 1 1 calc R . .
C5 C 0.3864(4) -0.2423(3) 0.2543(3) 0.0169(5) Uani 1 1 d . . .
C6 C 0.4465(4) -0.3742(3) 0.1217(3) 0.0150(4) Uani 1 1 d . . .
C7 C 0.6347(4) -0.3829(3) 0.1277(3) 0.0175(5) Uani 1 1 d . . .
H7 H 0.7263 -0.3033 0.2147 0.021 Uiso 1 1 calc R . .
C8 C 0.3135(4) -0.4916(3) -0.0059(3) 0.0173(5) Uani 1 1 d . . .
H8 H 0.1857 -0.4856 -0.0094 0.021 Uiso 1 1 calc R . .
C9 C 0.3418(4) 0.2142(4) 0.3785(4) 0.0207(5) Uani 1 1 d . . .
H9 H 0.4250 0.1423 0.3368 0.025 Uiso 1 1 calc R . .
C10 C 0.4306(6) 0.3385(6) 0.2372(6) 0.0498(11) Uani 1 1 d . . .
H10A H 0.5198 0.2634 0.2183 0.075 Uiso 1 1 calc R . .
H10B H 0.4971 0.4449 0.2864 0.075 Uiso 1 1 calc R . .
H10C H 0.3450 0.3133 0.1356 0.075 Uiso 1 1 calc R . .
C11 C 0.1970(6) 0.4405(5) 0.3975(6) 0.0442(10) Uani 1 1 d . . .
H11A H 0.1271 0.4127 0.4569 0.066 Uiso 1 1 calc R . .
H11B H 0.1110 0.4372 0.3054 0.066 Uiso 1 1 calc R . .
H11C H 0.2657 0.5465 0.4668 0.066 Uiso 1 1 calc R . .
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
O4 Cd1 O5 125.22(8) . . ?
O4 Cd1 O2 129.72(8) . . ?
O5 Cd1 O2 96.71(7) . . ?
O4 Cd1 O3 116.77(8) . 2_656 ?
O5 Cd1 O3 81.20(7) . 2_656 ?
O2 Cd1 O3 93.78(7) . 2_656 ?
O4 Cd1 O2 84.07(8) . 2_556 ?
O5 Cd1 O2 79.34(7) . 2_556 ?
O2 Cd1 O2 77.32(7) . 2_556 ?
O3 Cd1 O2 157.43(7) 2_656 2_556 ?
O4 Cd1 O1 90.53(8) . . ?
O5 Cd1 O1 144.16(8) . . ?
O2 Cd1 O1 54.87(7) . . ?
O3 Cd1 O1 79.75(8) 2_656 . ?
O2 Cd1 O1 110.26(7) 2_556 . ?
O4 Cd1 O3 54.70(7) . . ?
O5 Cd1 O3 86.36(7) . . ?
O2 Cd1 O3 168.02(7) . . ?
O3 Cd1 O3 75.20(8) 2_656 . ?
O2 Cd1 O3 114.65(7) 2_556 . ?
O1 Cd1 O3 117.27(7) . . ?
O4 Cd1 C5 27.08(8) . . ?
O5 Cd1 C5 107.06(8) . . ?
O2 Cd1 C5 155.27(8) . . ?
O3 Cd1 C5 96.44(8) 2_656 . ?
O2 Cd1 C5 100.11(7) 2_556 . ?
O1 Cd1 C5 105.03(7) . . ?
O3 Cd1 C5 27.62(8) . . ?
O4 Cd1 C1 111.70(8) . . ?
O5 Cd1 C1 121.45(8) . . ?
O2 Cd1 C1 27.85(8) . . ?
O3 Cd1 C1 85.45(8) 2_656 . ?
O2 Cd1 C1 95.01(7) 2_556 . ?
O1 Cd1 C1 27.05(7) . . ?
O3 Cd1 C1 143.39(7) . . ?
C5 Cd1 C1 131.05(8) . . ?
C1 O1 Cd1 87.15(16) . . ?
C1 O2 Cd1 96.06(16) . . ?
C1 O2 Cd1 125.17(17) . 2_556 ?
Cd1 O2 Cd1 102.68(7) . 2_556 ?
C5 O3 Cd1 138.41(18) . 2_656 ?
C5 O3 Cd1 85.57(16) . . ?
Cd1 O3 Cd1 104.80(8) 2_656 . ?
C5 O4 Cd1 97.98(17) . . ?
C9 O5 Cd1 122.87(18) . . ?
C9 N1 C10 119.9(3) . . ?
C9 N1 C11 121.3(3) . . ?
C10 N1 C11 118.6(3) . . ?
O1 C1 O2 121.8(2) . . ?
O1 C1 C2 120.6(2) . . ?
O2 C1 C2 117.6(2) . . ?
O1 C1 Cd1 65.80(14) . . ?
O2 C1 Cd1 56.09(13) . . ?
C2 C1 Cd1 172.7(2) . . ?
C4 C2 C3 119.9(2) . . ?
C4 C2 C1 120.3(2) . . ?
C3 C2 C1 119.7(2) . . ?
C2 C3 C4 119.6(2) . 2_557 ?
C2 C4 C3 120.5(2) . 2_557 ?
O4 C5 O3 121.7(2) . . ?
O4 C5 C6 118.2(2) . . ?
O3 C5 C6 120.1(2) . . ?
O4 C5 Cd1 54.93(13) . . ?
O3 C5 Cd1 66.82(14) . . ?
C6 C5 Cd1 173.0(2) . . ?
C8 C6 C7 119.8(2) . . ?
C8 C6 C5 119.5(2) . . ?
C7 C6 C5 120.6(2) . . ?
C8 C7 C6 119.4(2) 2_645 . ?
C7 C8 C6 120.7(2) 2_645 . ?
O5 C9 N1 123.7(3) . . ?
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 O4 2.256(2) . ?
Cd1 O5 2.274(2) . ?
Cd1 O2 2.2788(19) . ?
Cd1 O3 2.349(2) 2_656 ?
Cd1 O2 2.3947(19) 2_556 ?
Cd1 O1 2.494(2) . ?
Cd1 O3 2.517(2) . ?
Cd1 C5 2.730(2) . ?
Cd1 C1 2.731(2) . ?
O1 C1 1.243(3) . ?
O2 C1 1.283(3) . ?
O2 Cd1 2.3947(19) 2_556 ?
O3 C5 1.269(4) . ?
O3 Cd1 2.349(2) 2_656 ?
O4 C5 1.255(3) . ?
O5 C9 1.242(3) . ?
N1 C9 1.328(4) . ?
N1 C10 1.453(5) . ?
N1 C11 1.458(5) . ?
C1 C2 1.503(3) . ?
C2 C4 1.386(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.397(4) 2_557 ?
C4 C3 1.397(4) 2_557 ?
C5 C6 1.499(3) . ?
C6 C8 1.392(4) . ?
C6 C7 1.397(4) . ?
C7 C8 1.385(3) 2_645 ?
C8 C7 1.385(3) 2_645 ?
