#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:10:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179617 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/81/4508118.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_4508118
loop_
_publ_author_name
'Wang, Fang'
'Jing, Xuemin'
'Zheng, Bing'
'Li, Guanghua'
'Zeng, Guang'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Four Cd-Based Metal--Organic Frameworks with Structural Varieties Derived
 from the Replacement of Organic Linkers
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3522
_journal_paper_doi               10.1021/cg400486q
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C17 H11 Cd N3 O4'
_chemical_formula_sum            'C17 H11 Cd N3 O4'
_chemical_formula_weight         433.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            4
_cell_length_a                   10.226(2)
_cell_length_b                   20.706(4)
_cell_length_c                   7.5525(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1599.2(5)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6254
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.8594
_exptl_absorpt_correction_T_min  0.7541
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.616
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         808
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0447
_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)+(0.0393P)²+9.7758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                701
_reflns_number_total             808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400486q_si_001.cif
_cod_data_source_block           compound3
_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 the built-in
table from CIF Core dictionary named 'cif_core.dic' version 2.4.1
from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z 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        1599.1(5)
_cod_original_sg_symbol_H-M      CmCm
_cod_database_code               4508118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -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 0.5000 0.35655(3) 0.2500 0.0406(3) Uani 1 4 d S
O1 O 0.3493(6) 0.4361(3) 0.2500 0.0673(18) Uani 1 2 d S
O2 O 0.2502(6) 0.3423(2) 0.2500 0.0708(19) Uani 1 2 d S
N1 N 0.0000 0.7456(4) 0.2500 0.046(2) Uani 1 4 d S
N2 N 0.5000 0.3556(3) -0.0663(10) 0.0580(19) Uani 1 2 d S
C1 C 0.0000 0.4039(4) 0.2500 0.042(3) Uani 1 4 d S
H1 H 0.0000 0.3590 0.2500 0.080 Uiso 1 4 calc S
C2 C 0.1172(6) 0.4367(3) 0.2500 0.0412(18) Uani 1 2 d S
C3 C 0.1169(7) 0.5041(3) 0.2500 0.0414(18) Uani 1 2 d S
H3 H 0.1958 0.5265 0.2500 0.080 Uiso 1 2 calc S
C4 C 0.0000 0.5379(4) 0.2500 0.034(2) Uani 1 4 d S
C5 C -0.1039(10) 0.7123(4) 0.1938(15) 0.049(4) Uani 0.50 1 d P
C6 C -0.1069(9) 0.6443(4) 0.1900(15) 0.048(4) Uani 0.50 1 d P
C7 C 0.0000 0.6103(4) 0.2500 0.038(3) Uani 1 4 d S
C8 C 0.2473(8) 0.4030(3) 0.2500 0.049(2) Uani 1 2 d S
C9 C 0.5000 0.4086(4) -0.1603(13) 0.071(3) Uani 1 2 d S
H9 H 0.5000 0.4481 -0.1014 0.080 Uiso 1 2 calc S
C10 C 0.4544(11) 0.3035(5) -0.1603(16) 0.057(3) Uani 0.50 1 d PD
H10 H 0.431(11) 0.265(3) -0.088(13) 0.080 Uiso 0.50 1 d PD
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 O1 86.2(3) 3_655 .
O1 Cd1 N1 136.90(15) 3_655 5_545
O1 Cd1 N1 136.90(15) . 5_545
O1 Cd1 N2 90.33(11) 3_655 10_556
O1 Cd1 N2 90.33(11) . 10_556
N1 Cd1 N2 89.54(15) 5_545 10_556
O1 Cd1 N2 90.33(11) 3_655 .
O1 Cd1 N2 90.33(11) . .
N1 Cd1 N2 89.54(15) 5_545 .
N2 Cd1 N2 179.1(3) 10_556 .
O1 Cd1 O2 139.67(19) 3_655 .
O1 Cd1 O2 53.46(19) . .
N1 Cd1 O2 83.43(11) 5_545 .
N2 Cd1 O2 89.948(18) 10_556 .
N2 Cd1 O2 89.948(18) . .
O1 Cd1 O2 53.46(19) 3_655 3_655
O1 Cd1 O2 139.67(19) . 3_655
N1 Cd1 O2 83.43(11) 5_545 3_655
N2 Cd1 O2 89.948(18) 10_556 3_655
N2 Cd1 O2 89.948(18) . 3_655
O2 Cd1 O2 166.9(2) . 3_655
O1 Cd1 C8 26.5(2) 3_655 3_655
O1 Cd1 C8 112.7(2) . 3_655
N1 Cd1 C8 110.41(16) 5_545 3_655
N2 Cd1 C8 90.16(5) 10_556 3_655
N2 Cd1 C8 90.16(5) . 3_655
O2 Cd1 C8 166.2(2) . 3_655
O2 Cd1 C8 26.97(19) 3_655 3_655
O1 Cd1 C8 112.7(2) 3_655 .
O1 Cd1 C8 26.5(2) . .
N1 Cd1 C8 110.41(16) 5_545 .
N2 Cd1 C8 90.16(5) 10_556 .
N2 Cd1 C8 90.16(5) . .
O2 Cd1 C8 26.97(19) . .
O2 Cd1 C8 166.2(2) 3_655 .
C8 Cd1 C8 139.2(3) 3_655 .
C8 O1 Cd1 99.8(4) . .
C8 O2 Cd1 84.8(5) . .
C5 N1 C5 37.1(10) . 10_556
C5 N1 C5 117.9(10) . 3
C5 N1 C5 105.4(10) 10_556 3
C5 N1 C5 105.4(10) . 12
C5 N1 C5 117.9(10) 10_556 12
C5 N1 C5 37.1(10) 3 12
C5 N1 Cd1 121.1(5) . 5_455
C5 N1 Cd1 121.1(5) 10_556 5_455
C5 N1 Cd1 121.1(5) 3 5_455
C5 N1 Cd1 121.1(5) 12 5_455
C9 N2 C10 112.3(8) . .
C9 N2 C10 112.3(8) . 12_655
C10 N2 C10 39.7(10) . 12_655
C9 N2 Cd1 122.4(6) . .
C10 N2 Cd1 121.5(6) . .
C10 N2 Cd1 121.5(6) 12_655 .
C2 C1 C2 120.9(8) . 3
C2 C1 H1 119.5 . .
C2 C1 H1 119.5 3 .
C1 C2 C3 119.4(6) . .
C1 C2 C8 122.8(6) . .
C3 C2 C8 117.8(6) . .
C4 C3 C2 120.5(6) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C3 119.3(9) . 3
C3 C4 C7 120.4(4) . .
C3 C4 C7 120.4(4) 3 .
C5 C5 N1 71.5(5) 10_556 .
C5 C5 C6 91.2(7) 10_556 .
N1 C5 C6 122.6(9) . .
C5 C5 C6 58.1(5) 10_556 10_556
N1 C5 C6 106.5(8) . 10_556
C6 C5 C6 33.1(8) . 10_556
C6 C6 C7 70.8(5) 10_556 .
C6 C6 C5 88.8(7) 10_556 .
C7 C6 C5 119.2(9) . .
C6 C6 C5 58.1(5) 10_556 10_556
C7 C6 C5 104.2(8) . 10_556
C5 C6 C5 30.8(8) . 10_556
C6 C7 C6 105.0(9) 3 10_556
C6 C7 C6 38.4(10) 3 12
C6 C7 C6 118.4(10) 10_556 12
C6 C7 C6 118.4(10) 3 .
C6 C7 C6 38.4(10) 10_556 .
C6 C7 C6 105.0(9) 12 .
C6 C7 C4 120.8(5) 3 .
C6 C7 C4 120.8(5) 10_556 .
C6 C7 C4 120.8(5) 12 .
C6 C7 C4 120.8(5) . .
O1 C8 O2 121.9(8) . .
O1 C8 C2 119.0(6) . .
O2 C8 C2 119.1(8) . .
O1 C8 Cd1 53.7(4) . .
O2 C8 Cd1 68.2(5) . .
C2 C8 Cd1 172.7(5) . .
N2 C9 C9 122.9(5) . 10
N2 C9 H9 118.6 . .
C9 C9 H9 118.6 10 .
C10 C10 C10 90.000(3) 12_655 10
C10 C10 N2 70.1(5) 12_655 .
C10 C10 N2 121.1(6) 10 .
C10 C10 C10 55.4(8) 12_655 3_654
C10 C10 C10 34.6(8) 10 3_654
N2 C10 C10 103.5(8) . 3_654
C10 C10 H10 104(7) 12_655 .
C10 C10 H10 123(7) 10 .
N2 C10 H10 116(7) . .
C10 C10 H10 126(7) 3_654 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.255(5) 3_655
Cd1 O1 2.255(5) .
Cd1 N1 2.297(8) 5_545
Cd1 N2 2.389(8) 10_556
Cd1 N2 2.389(8) .
Cd1 O2 2.571(6) .
Cd1 O2 2.571(6) 3_655
Cd1 C8 2.758(8) 3_655
Cd1 C8 2.758(8) .
O1 C8 1.248(9) .
O2 C8 1.256(8) .
N1 C5 1.336(11) .
N1 C5 1.336(11) 10_556
N1 C5 1.336(11) 3
N1 C5 1.336(11) 12
N1 Cd1 2.297(8) 5_455
N2 C9 1.307(11) .
N2 C10 1.373(12) .
N2 C10 1.373(12) 12_655
C1 C2 1.377(8) .
C1 C2 1.377(8) 3
C1 H1 0.9300 .
C2 C3 1.396(10) .
C2 C8 1.502(10) .
C3 C4 1.385(8) .
C3 H3 0.9300 .
C4 C3 1.385(8) 3
C4 C7 1.499(12) .
C5 C5 0.85(2) 10_556
C5 C6 1.408(12) .
C5 C6 1.659(13) 10_556
C6 C6 0.91(2) 10_556
C6 C7 1.377(10) .
C6 C5 1.659(13) 10_556
C7 C6 1.377(10) 3
C7 C6 1.377(10) 10_556
C7 C6 1.377(10) 12
C9 C9 1.36(2) 10
C9 H9 0.9300 .
C10 C10 0.93(2) 12_655
C10 C10 1.36(2) 10
C10 C10 1.65(2) 3_654
C10 H10 1.00(2) .
