#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:14:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179657 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511066.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_4511066
loop_
_publ_author_name
'Xue, Ming'
'Zhu, Guangshan'
'Ding, Hong'
'Wu, Lei'
'Zhao, Xiaojun'
'Jin, Zhao'
'Qiu, Shilun'
_publ_section_title
;
 Six Three-Dimensional Metal−Organic Frameworks with (3,4)-,
 (4,5)-, and (3,4,5)-Connected Nets Based on Mixed Ligands: Synthesis,
 Structures, and Adsorption Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1481
_journal_paper_doi               10.1021/cg8009546
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C12 H7 Cd N2 O5'
_chemical_formula_sum            'C12 H7 Cd N2 O5'
_chemical_formula_weight         371.60
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   13.2087(15)
_cell_length_b                   13.0913(15)
_cell_length_c                   26.916(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4654.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23106
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.950
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0625
_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)+(0.1099P)²+12.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                3375
_reflns_number_total             4044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8009546_si_001.cif
_cod_data_source_block           JUC-67
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4511066
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'
'-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
Cd1 Cd 0.19647(3) 0.19481(3) 0.170875(16) 0.0303(2) Uani 1 1 d .
N1 N -0.1051(4) 0.5789(4) 0.27882(19) 0.0372(12) Uani 1 1 d .
N2 N 0.1189(4) 0.1160(4) 0.1035(2) 0.0487(14) Uani 1 1 d .
O1 O 0.0425(5) 0.3156(5) 0.1635(3) 0.083(2) Uani 1 1 d .
O2 O 0.1563(4) 0.3338(4) 0.2208(2) 0.0620(14) Uani 1 1 d .
O3 O 0.1691(4) 0.5436(4) 0.16479(17) 0.0504(12) Uani 1 1 d .
O4 O 0.1622(4) 0.6728(4) 0.2166(2) 0.0546(13) Uani 1 1 d .
O5 O 0.2839(8) 0.2897(8) 0.1123(4) 0.154(5) Uani 1 1 d .
C1 C 0.0770(5) 0.3600(5) 0.2000(3) 0.0493(17) Uani 1 1 d .
C2 C 0.0130(4) 0.4411(4) 0.2235(2) 0.0382(14) Uani 1 1 d .
C3 C 0.0390(4) 0.5447(4) 0.2259(2) 0.0325(13) Uani 1 1 d .
C4 C 0.1298(4) 0.5891(4) 0.2001(2) 0.0370(14) Uani 1 1 d .
C5 C -0.0216(4) 0.6087(4) 0.2540(2) 0.0375(14) Uani 1 1 d .
H5 H -0.0033 0.6772 0.2560 0.045 Uiso 1 1 calc R
C6 C -0.1300(5) 0.4806(5) 0.2759(3) 0.0469(17) Uani 1 1 d .
H6 H -0.1879 0.4582 0.2922 0.056 Uiso 1 1 calc R
C7 C -0.0726(5) 0.4099(5) 0.2492(3) 0.0526(19) Uani 1 1 d .
H7 H -0.0917 0.3415 0.2487 0.063 Uiso 1 1 calc R
C8 C 0.0294(9) 0.1453(10) 0.0887(4) 0.103(3) Uani 1 1 d U
H8 H -0.0027 0.1984 0.1053 0.124 Uiso 1 1 calc R
C9 C -0.0199(9) 0.0990(10) 0.0482(4) 0.103(3) Uani 1 1 d U
H9 H -0.0846 0.1208 0.0396 0.124 Uiso 1 1 calc R
C10 C 0.0240(6) 0.0238(5) 0.0217(3) 0.058(2) Uani 1 1 d .
C11 C 0.1126(8) -0.0094(8) 0.0410(4) 0.096(3) Uani 1 1 d U
H11 H 0.1454 -0.0646 0.0264 0.116 Uiso 1 1 calc R
C12 C 0.1546(8) 0.0365(8) 0.0815(4) 0.092(3) Uani 1 1 d U
H12 H 0.2137 0.0082 0.0942 0.110 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
O4 Cd1 O5 91.6(3) 8_655 .
O4 Cd1 O2 88.46(19) 8_655 .
O5 Cd1 O2 95.0(3) . .
O4 Cd1 N2 137.25(19) 8_655 .
O5 Cd1 N2 85.8(3) . .
O2 Cd1 N2 134.3(2) . .
O4 Cd1 N1 91.62(19) 8_655 3_545
O5 Cd1 N1 171.3(3) . 3_545
O2 Cd1 N1 93.14(18) . 3_545
N2 Cd1 N1 86.4(2) . 3_545
O4 Cd1 O1 140.51(18) 8_655 .
O5 Cd1 O1 90.7(3) . .
O2 Cd1 O1 52.1(2) . .
N2 Cd1 O1 82.23(19) . .
N1 Cd1 O1 92.0(2) 3_545 .
C6 N1 C5 117.0(5) . .
C6 N1 Cd1 121.9(4) . 3
C5 N1 Cd1 121.0(4) . 3
C12 N2 C8 115.4(8) . .
C12 N2 Cd1 123.8(5) . .
C8 N2 Cd1 120.5(6) . .
C1 O1 Cd1 86.4(5) . .
C1 O2 Cd1 98.6(5) . .
C4 O4 Cd1 101.5(4) . 8_665
O1 C1 O2 123.0(7) . .
O1 C1 C2 117.6(7) . .
O2 C1 C2 118.9(7) . .
C7 C2 C3 117.5(5) . .
C7 C2 C1 117.5(5) . .
C3 C2 C1 124.6(5) . .
C5 C3 C2 118.0(5) . .
C5 C3 C4 118.7(5) . .
C2 C3 C4 123.3(5) . .
O3 C4 O4 123.3(6) . .
O3 C4 C3 120.3(6) . .
O4 C4 C3 116.4(6) . .
N1 C5 C3 124.7(5) . .
N1 C6 C7 122.5(6) . .
C2 C7 C6 120.3(6) . .
N2 C8 C9 121.9(10) . .
C10 C9 C8 121.8(10) . .
C9 C10 C11 113.8(8) . .
C9 C10 C10 123.2(9) . 5
C11 C10 C10 122.8(8) . 5
C10 C11 C12 121.2(9) . .
N2 C12 C11 125.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.254(5) 8_655
Cd1 O5 2.316(7) .
Cd1 O2 2.323(5) .
Cd1 N2 2.325(5) .
Cd1 N1 2.365(5) 3_545
Cd1 O1 2.584(7) .
N1 C6 1.331(7) .
N1 C5 1.347(7) .
N1 Cd1 2.365(5) 3
N2 C12 1.287(10) .
N2 C8 1.305(12) .
O1 C1 1.229(9) .
O2 C1 1.237(9) .
O3 C4 1.235(8) .
O4 C4 1.258(8) .
O4 Cd1 2.254(5) 8_665
C1 C2 1.496(9) .
C2 C7 1.388(8) .
C2 C3 1.401(8) .
C3 C5 1.385(8) .
C3 C4 1.503(8) .
C6 C7 1.396(9) .
C8 C9 1.406(15) .
C9 C10 1.347(13) .
C10 C11 1.352(11) .
C10 C10 1.466(13) 5
C11 C12 1.363(12) .
