#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:14:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179657 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511064.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_4511064
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         'C10 H10 Cd N3 O6'
_chemical_formula_sum            'C10 H10 Cd N3 O6'
_chemical_formula_weight         380.61
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   20.033(5)
_cell_length_b                   13.645(3)
_cell_length_c                   13.199(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3608.0(15)
_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 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16072
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.232
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.011
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0326P)²+88.0084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                2699
_reflns_number_total             2914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8009546_si_001.cif
_cod_data_source_block           JUC-65
_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_cell_volume        3607.7(14)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4511064
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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 0.14890(3) 1.06158(5) 0.36629(5) 0.0246(2) Uani 1 1 d .
N1 N 0.2747(4) 0.6467(6) 0.4730(6) 0.0280(18) Uani 1 1 d .
N2 N 0.0531(4) 0.9766(6) 0.2941(5) 0.0238(17) Uani 1 1 d .
N3 N 0.0287(6) 0.8524(9) 0.1706(10) 0.072(4) Uani 1 1 d U
O1 O 0.2040(4) 0.9131(5) 0.3741(5) 0.0379(18) Uani 1 1 d .
O2 O 0.1479(4) 0.9386(5) 0.5144(5) 0.0354(16) Uani 1 1 d .
O3 O 0.1307(4) 0.8139(6) 0.7318(6) 0.050(2) Uani 1 1 d .
O4 O 0.2197(4) 0.9087(5) 0.7199(6) 0.043(2) Uani 1 1 d .
O5 O 0.0721(4) 1.1606(6) 0.4478(6) 0.048(2) Uani 1 1 d .
O6 O 0.4711(8) 0.2250(12) 0.6213(16) 0.147(7) Uani 1 1 d .
C1 C 0.1870(5) 0.8879(7) 0.4629(7) 0.027(2) Uani 1 1 d .
C2 C 0.2161(5) 0.7966(6) 0.5053(7) 0.026(2) Uani 1 1 d .
C3 C 0.2117(5) 0.7717(7) 0.6102(7) 0.025(2) Uani 1 1 d .
C4 C 0.1859(6) 0.8390(7) 0.6912(7) 0.031(2) Uani 1 1 d .
C5 C 0.2369(5) 0.6819(8) 0.6394(8) 0.035(2) Uani 1 1 d .
H5 H 0.2331 0.6617 0.7065 0.041 Uiso 1 1 calc R
C6 C 0.2677(5) 0.6224(7) 0.5694(7) 0.032(2) Uani 1 1 d .
H6 H 0.2843 0.5622 0.5909 0.038 Uiso 1 1 calc R
C7 C 0.2490(5) 0.7332(7) 0.4427(6) 0.023(2) Uani 1 1 d .
H7 H 0.2539 0.7507 0.3751 0.028 Uiso 1 1 calc R
C8 C 0.0243(7) 0.9138(11) 0.3706(10) 0.063(4) Uani 1 1 d .
H8A H 0.0064 0.9538 0.4249 0.076 Uiso 1 1 calc R
H8B H 0.0590 0.8723 0.3990 0.076 Uiso 1 1 calc R
C9 C 0.0000 1.0366(9) 0.2500 0.029(3) Uani 1 2 d SU
H9A H 0.0188 1.0784 0.1979 0.035 Uiso 0.50 1 calc PR
H9B H -0.0188 1.0784 0.3021 0.035 Uiso 0.50 1 calc PR
C10 C 0.0806(6) 0.9133(10) 0.2124(11) 0.057(4) Uani 1 1 d .
H10A H 0.0996 0.9539 0.1593 0.069 Uiso 1 1 calc R
H10B H 0.1159 0.8723 0.2396 0.069 Uiso 1 1 calc R
C11 C 0.0000 0.7968(14) 0.2500 0.081(7) Uani 1 2 d SU
H11A H 0.0342 0.7548 0.2785 0.098 Uiso 0.50 1 calc PR
H11B H -0.0342 0.7548 0.2215 0.098 Uiso 0.50 1 calc PR
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
O1 Cd1 O5 144.1(3) . .
O1 Cd1 N1 95.4(3) . 8_665
O5 Cd1 N1 82.4(3) . 8_665
O1 Cd1 O4 84.4(3) . 7_575
O5 Cd1 O4 131.3(3) . 7_575
N1 Cd1 O4 90.8(3) 8_665 7_575
O1 Cd1 N2 88.7(3) . .
O5 Cd1 N2 86.4(3) . .
N1 Cd1 N2 165.8(3) 8_665 .
O4 Cd1 N2 103.2(3) 7_575 .
O1 Cd1 O3 134.6(3) . 7_575
O5 Cd1 O3 80.5(3) . 7_575
N1 Cd1 O3 100.6(3) 8_665 7_575
O4 Cd1 O3 53.4(3) 7_575 7_575
N2 Cd1 O3 86.0(3) . 7_575
O1 Cd1 O2 53.0(2) . .
O5 Cd1 O2 91.3(3) . .
N1 Cd1 O2 82.7(2) 8_665 .
O4 Cd1 O2 135.8(2) 7_575 .
N2 Cd1 O2 88.9(2) . .
O3 Cd1 O2 170.6(3) 7_575 .
C6 N1 C7 117.7(8) . .
C6 N1 Cd1 121.0(6) . 8_655
C7 N1 Cd1 119.8(6) . 8_655
C8 N2 C9 108.6(8) . .
C8 N2 C10 108.0(10) . .
C9 N2 C10 107.8(7) . .
C8 N2 Cd1 108.8(6) . .
C9 N2 Cd1 117.6(6) . .
C10 N2 Cd1 105.6(6) . .
C11 N3 C10 108.6(11) . .
C11 N3 C8 106.7(12) . 3
C10 N3 C8 109.8(11) . 3
C1 O1 Cd1 98.7(6) . .
C1 O2 Cd1 86.7(6) . .
C4 O3 Cd1 89.4(6) . 7_576
C4 O4 Cd1 93.0(7) . 7_576
O2 C1 O1 121.5(9) . .
O2 C1 C2 120.4(9) . .
O1 C1 C2 118.1(9) . .
C7 C2 C3 117.7(8) . .
C7 C2 C1 119.5(8) . .
C3 C2 C1 122.8(8) . .
C5 C3 C2 117.4(8) . .
C5 C3 C4 118.0(8) . .
C2 C3 C4 124.5(8) . .
O4 C4 O3 123.8(9) . .
O4 C4 C3 120.2(10) . .
O3 C4 C3 115.7(9) . .
C6 C5 C3 120.0(9) . .
N1 C6 C5 123.0(9) . .
N1 C7 C2 124.0(8) . .
N2 C8 N3 111.7(10) . 3
N2 C9 N2 112.0(10) . 3
N3 C10 N2 110.2(10) . .
N3 C11 N3 115.2(15) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.309(7) .
Cd1 O5 2.313(8) .
Cd1 N1 2.383(8) 8_665
Cd1 O4 2.431(8) 7_575
Cd1 N2 2.436(8) .
Cd1 O3 2.484(8) 7_575
Cd1 O2 2.576(7) .
N1 C6 1.322(12) .
N1 C7 1.348(12) .
N1 Cd1 2.383(8) 8_655
N2 C8 1.446(13) .
N2 C9 1.463(10) .
N2 C10 1.488(14) .
N3 C11 1.415(17) .
N3 C10 1.440(17) .
N3 C8 1.458(16) 3
O1 C1 1.268(12) .
O2 C1 1.246(12) .
O3 C4 1.275(13) .
O3 Cd1 2.484(8) 7_576
O4 C4 1.227(13) .
O4 Cd1 2.431(8) 7_576
C1 C2 1.485(13) .
C2 C7 1.366(13) .
C2 C3 1.428(13) .
C3 C5 1.380(14) .
C3 C4 1.501(13) .
C5 C6 1.377(14) .
C8 N3 1.458(16) 3
C9 N2 1.463(10) 3
C11 N3 1.416(17) 3
