#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216431.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_7216431
loop_
_publ_author_name
'Haldar, Ritesh'
'Bonakala, Satyanarayana'
'Kanoo, Prakash'
'Balasubramanian, Sundaram'
'Maji, Tapas Kumar'
_publ_section_title
;
 Two 3D metal--organic frameworks of Cd(ii): modulation of structures and
 porous properties based on linker functionalities
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4877
_journal_paper_doi               10.1039/c4ce00190g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C18 H10 Cd N5 O9.5'
_chemical_formula_weight         560.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           67
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m 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            4
_cell_length_a                   6.7119(7)
_cell_length_b                   24.876(3)
_cell_length_c                   14.0647(17)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.000
_cell_volume                     2348.3(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0900
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.9077
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         6.222
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1121
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0953
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2410
_reflns_number_gt                948
_reflns_number_total             1121
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce00190g2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 
;
_cod_original_sg_symbol_H-M      Cmma
_cod_original_formula_sum        'C18 H10 Cd N5 O9.50'
_cod_database_code               7216431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -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
C1 C 0.0000 0.1646(5) 0.0187(9) 0.041(3) Uani 1 2 d S
H1 H 0.0000 0.1963 -0.0191 0.049 Uiso 1 2 calc SR
C2 C 0.0000 0.1159(6) -0.0263(9) 0.046(3) Uani 1 2 d S
H2 H 0.0000 0.1142 -0.0938 0.056 Uiso 1 2 calc SR
C3 C 0.0000 0.0703(5) 0.0255(10) 0.044(3) Uani 1 2 d S
C4 C 0.0000 0.0732(6) 0.1244(11) 0.064(4) Uani 1 2 d S
H4 H 0.0000 0.0416 0.1622 0.076 Uiso 1 2 calc SR
C5 C 0.0000 0.1247(6) 0.1667(9) 0.049(3) Uani 1 2 d S
H5 H 0.0000 0.1277 0.2340 0.059 Uiso 1 2 calc SR
C6 C 0.0000 0.2500 0.3836(12) 0.036(4) Uani 1 4 d S
C7 C 0.0000 0.2500 0.4904(11) 0.037(4) Uani 1 4 d S
C8 C 0.0000 0.2035(5) 0.5401(8) 0.047(3) Uani 1 2 d S
H8 H 0.0000 0.1704 0.5064 0.056 Uiso 1 2 calc SR
C9 C 0.0000 0.2025(5) 0.6391(9) 0.048(3) Uani 1 2 d S
C10 C 0.0000 0.2500 0.6904(9) 0.032(4) Uani 1 4 d S
C11 C 0.0000 0.2500 0.7988(9) 0.032(4) Uani 1 4 d S
Cd1 Cd 0.0000 0.2500 0.19228(7) 0.0307(6) Uani 1 4 d S
N1 N 0.0000 0.1698(4) 0.1131(7) 0.036(2) Uani 1 2 d S
N2 N 0.0000 0.0194(5) -0.0255(8) 0.058(3) Uani 1 2 d S
N3 N 0.0000 0.1511(13) 0.678(2) 0.073(8) Uani 0.50 2 d SPU
O1 O 0.0000 0.2943(4) 0.3411(6) 0.050(2) Uani 1 2 d S
O2 O 0.1606(13) 0.2500 0.8396(6) 0.045(2) Uani 1 2 d S
O3 O 0.0000 0.1449(8) 0.7607(13) 0.071(6) Uani 0.50 2 d SP
O4 O 0.113(11) 0.116(2) 0.636(4) 0.071(6) Uani 0.13 1 d P
O5 O 0.221(7) -0.055(3) 0.652(7) 0.74(5) Uiso 1 1 d .
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'
Cd Cd -0.8075 1.2024 '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'
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
N1 C1 C2 123.1(13) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.8(13) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 119.7(13) . .
C2 C3 N2 117.8(11) . .
C4 C3 N2 122.5(13) . .
C3 C4 C5 117.9(13) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
N1 C5 C4 121.2(12) . .
N1 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
O1 C6 O1 123.0(16) 2 .
O1 C6 C7 118.5(8) 2 .
O1 C6 C7 118.5(8) . .
O1 C6 Cd1 61.5(8) 2 .
O1 C6 Cd1 61.5(8) . .
C7 C6 Cd1 180.000(2) . .
C8 C7 C8 117.8(15) 2 .
C8 C7 C6 121.1(8) 2 .
C8 C7 C6 121.1(8) . .
C7 C8 C9 122.1(13) . .
C7 C8 H8 118.9 . .
C9 C8 H8 118.9 . .
C10 C9 C8 120.4(12) . .
C10 C9 N3 125.3(16) . .
C8 C9 N3 114.3(17) . .
C9 C10 C9 117.2(14) . 2
C9 C10 C11 121.4(7) . .
C9 C10 C11 121.4(7) 2 .
O2 C11 O2 124.0(13) . 2
O2 C11 C10 118.0(7) . .
O2 C11 C10 118.0(7) 2 .
N1 Cd1 N1 121.6(5) 2 .
N1 Cd1 O2 84.60(11) 2 14_456
N1 Cd1 O2 84.60(11) . 14_456
N1 Cd1 O2 84.60(11) 2 13_556
N1 Cd1 O2 84.60(11) . 13_556
O2 Cd1 O2 157.7(4) 14_456 13_556
N1 Cd1 O1 91.4(3) 2 .
N1 Cd1 O1 146.9(3) . .
O2 Cd1 O1 99.84(18) 14_456 .
O2 Cd1 O1 99.84(18) 13_556 .
N1 Cd1 O1 146.9(3) 2 2
N1 Cd1 O1 91.4(3) . 2
O2 Cd1 O1 99.84(18) 14_456 2
O2 Cd1 O1 99.84(18) 13_556 2
O1 Cd1 O1 55.5(5) . 2
N1 Cd1 C6 119.2(2) 2 .
N1 Cd1 C6 119.2(2) . .
O2 Cd1 C6 101.1(2) 14_456 .
O2 Cd1 C6 101.1(2) 13_556 .
O1 Cd1 C6 27.8(2) . .
O1 Cd1 C6 27.8(2) 2 .
C1 N1 C5 118.3(12) . .
C1 N1 Cd1 124.7(9) . .
C5 N1 Cd1 116.9(8) . .
N2 N2 C3 113.9(15) 9 .
O3 N3 O4 111(3) . .
O3 N3 O4 111(3) . 11
O4 N3 O4 71(7) . 11
O3 N3 C9 121(3) . .
O4 N3 C9 116(3) . .
O4 N3 C9 116(3) 11 .
C6 O1 Cd1 90.7(9) . .
C11 O2 Cd1 140.8(8) . 13_556
N3 O4 O4 55(3) . 11
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.334(16) .
C1 C2 1.368(19) .
C1 H1 0.9500 .
C2 C3 1.35(2) .
C2 H2 0.9500 .
C3 C4 1.39(2) .
C3 N2 1.454(18) .
C4 C5 1.41(2) .
C4 H4 0.9500 .
C5 N1 1.352(17) .
C5 H5 0.9500 .
C6 O1 1.253(13) 2
C6 O1 1.253(13) .
C6 C7 1.50(2) .
C6 Cd1 2.691(17) .
C7 C8 1.352(16) 2
C7 C8 1.352(16) .
C8 C9 1.392(18) .
C8 H8 0.9500 .
C9 C10 1.384(15) .
C9 N3 1.39(4) .
C10 C9 1.384(15) 2
C10 C11 1.525(17) .
C11 O2 1.221(10) .
C11 O2 1.221(10) 2
Cd1 N1 2.284(10) 2
Cd1 N1 2.284(10) .
Cd1 O2 2.322(9) 14_456
Cd1 O2 2.322(9) 13_556
Cd1 O1 2.365(9) .
Cd1 O1 2.365(9) 2
N2 N2 1.20(2) 9
N3 O3 1.17(3) .
N3 O4 1.31(7) .
N3 O4 1.31(7) 11
O2 Cd1 2.322(9) 13_556
O4 O4 1.51(15) 11
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 0.000(1) . .
C1 C2 C3 C4 0.0 . .
C1 C2 C3 N2 180.0 . .
C2 C3 C4 C5 0.000(1) . .
N2 C3 C4 C5 180.000(1) . .
C3 C4 C5 N1 0.000(1) . .
O1 C6 C7 C8 180.000(3) 2 2
O1 C6 C7 C8 0.000(4) . 2
Cd1 C6 C7 C8 0(100) . 2
O1 C6 C7 C8 0.000(4) 2 .
O1 C6 C7 C8 180.000(3) . .
Cd1 C6 C7 C8 180(100) . .
C8 C7 C8 C9 0.000(4) 2 .
C6 C7 C8 C9 180.000(3) . .
C7 C8 C9 C10 0.000(4) . .
C7 C8 C9 N3 180.000(5) . .
C8 C9 C10 C9 0.000(3) . 2
N3 C9 C10 C9 180.000(3) . 2
C8 C9 C10 C11 180.000(3) . .
N3 C9 C10 C11 0.000(4) . .
C9 C10 C11 O2 90.000(4) . .
C9 C10 C11 O2 -90.000(4) 2 .
C9 C10 C11 O2 -90.000(4) . 2
C9 C10 C11 O2 90.000(4) 2 2
O1 C6 Cd1 N1 180.000(2) 2 2
O1 C6 Cd1 N1 0.000(3) . 2
C7 C6 Cd1 N1 0(100) . 2
O1 C6 Cd1 N1 0.000(2) 2 .
O1 C6 Cd1 N1 180.000(3) . .
C7 C6 Cd1 N1 180(100) . .
O1 C6 Cd1 O2 90.000(2) 2 14_456
O1 C6 Cd1 O2 -90.000(3) . 14_456
C7 C6 Cd1 O2 -90(100) . 14_456
O1 C6 Cd1 O2 -90.000(2) 2 13_556
O1 C6 Cd1 O2 90.000(3) . 13_556
C7 C6 Cd1 O2 90(100) . 13_556
O1 C6 Cd1 O1 180.000(3) 2 .
C7 C6 Cd1 O1 0(100) . .
O1 C6 Cd1 O1 180.000(3) . 2
C7 C6 Cd1 O1 180(100) . 2
C2 C1 N1 C5 0.000(1) . .
C2 C1 N1 Cd1 180.0 . .
C4 C5 N1 C1 0.000(1) . .
C4 C5 N1 Cd1 180.0 . .
N1 Cd1 N1 C1 0.000(1) 2 .
O2 Cd1 N1 C1 80.25(18) 14_456 .
O2 Cd1 N1 C1 -80.25(18) 13_556 .
O1 Cd1 N1 C1 180.0 . .
O1 Cd1 N1 C1 180.0 2 .
C6 Cd1 N1 C1 180.0 . .
N1 Cd1 N1 C5 180.0 2 .
O2 Cd1 N1 C5 -99.75(18) 14_456 .
O2 Cd1 N1 C5 99.75(18) 13_556 .
O1 Cd1 N1 C5 0.000(1) . .
O1 Cd1 N1 C5 0.0 2 .
C6 Cd1 N1 C5 0.000(1) . .
C2 C3 N2 N2 180.0 . 9
C4 C3 N2 N2 0.0 . 9
C10 C9 N3 O3 0.000(8) . .
C8 C9 N3 O3 180.000(5) . .
C10 C9 N3 O4 -140(4) . .
C8 C9 N3 O4 40(4) . .
C10 C9 N3 O4 140(4) . 11
C8 C9 N3 O4 -40(4) . 11
O1 C6 O1 Cd1 0.000(3) 2 .
C7 C6 O1 Cd1 180.000(2) . .
N1 Cd1 O1 C6 180.000(2) 2 .
N1 Cd1 O1 C6 0.000(3) . .
O2 Cd1 O1 C6 95.23(11) 14_456 .
O2 Cd1 O1 C6 -95.23(11) 13_556 .
O1 Cd1 O1 C6 0.000(2) 2 .
O2 C11 O2 Cd1 180.000(3) 2 13_556
C10 C11 O2 Cd1 0.000(5) . 13_556
O3 N3 O4 O4 106(3) . 11
C9 N3 O4 O4 -110(3) . 11
