#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:00:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179608 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/72/4507276.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_4507276
loop_
_publ_author_name
'Bhattacharya, Biswajit'
'Dey, Rajdip'
'Pachfule, Pradip'
'Banerjee, Rahul'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Four 3D Cd(II)-Based Metal Organic Hybrids with Different
 N,N′-Donor Spacers: Syntheses, Characterizations, and Selective
 Gas Adsorption Properties
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              731
_journal_paper_doi               10.1021/cg3014464
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C18 H22 Cd N4 O8'
_chemical_formula_weight         534.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.4100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6099(2)
_cell_length_b                   12.1229(2)
_cell_length_c                   14.2819(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2159.78(7)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35432
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.9125
_exptl_absorpt_correction_T_min  0.8232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0362P)²+1.1349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                4657
_reflns_number_total             5002
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg3014464_si_002.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4507276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.41250(17) 0.28021(18) 0.85807(17) 0.0426(5) Uani 1 1 d .
H1 H 0.4828 0.3032 0.8577 0.051 Uiso 1 1 calc R
C2 C 0.33299(19) 0.35835(19) 0.85242(19) 0.0481(5) Uani 1 1 d .
H2 H 0.3496 0.4329 0.8494 0.058 Uiso 1 1 calc R
C3 C 0.22829(18) 0.32521(18) 0.85131(17) 0.0439(5) Uani 1 1 d .
H3 H 0.1736 0.3772 0.8475 0.053 Uiso 1 1 calc R
C4 C 0.20519(16) 0.21349(17) 0.85599(15) 0.0359(4) Uani 1 1 d .
C5 C 0.29125(16) 0.14037(17) 0.86255(15) 0.0369(4) Uani 1 1 d .
H5 H 0.2771 0.0653 0.8660 0.044 Uiso 1 1 calc R
C6 C 0.09411(17) 0.17125(18) 0.85548(16) 0.0409(5) Uani 1 1 d .
C7 C 0.0047(2) 0.2531(2) 0.8530(3) 0.0724(9) Uani 1 1 d .
H7A H -0.0618 0.2146 0.8530 0.109 Uiso 1 1 calc R
H7B H 0.0009 0.2971 0.7967 0.109 Uiso 1 1 calc R
H7C H 0.0178 0.3000 0.9076 0.109 Uiso 1 1 calc R
C8 C -0.02478(17) -0.07118(18) 0.88614(16) 0.0390(4) Uani 1 1 d .
C9 C 0.07171(19) -0.1416(2) 0.9159(2) 0.0578(7) Uani 1 1 d .
H9A H 0.1354 -0.1003 0.9101 0.087 Uiso 1 1 calc R
H9B H 0.0686 -0.2057 0.8763 0.087 Uiso 1 1 calc R
H9C H 0.0730 -0.1639 0.9806 0.087 Uiso 1 1 calc R
C10 C -0.13353(16) -0.11731(16) 0.88897(15) 0.0349(4) Uani 1 1 d .
C11 C -0.15245(18) -0.22998(18) 0.89228(17) 0.0435(5) Uani 1 1 d .
H11 H -0.0962 -0.2798 0.8933 0.052 Uiso 1 1 calc R
C12 C -0.25502(19) -0.26719(18) 0.89398(18) 0.0472(5) Uani 1 1 d .
H12 H -0.2691 -0.3424 0.8957 0.057 Uiso 1 1 calc R
C13 C -0.33675(18) -0.19181(17) 0.89305(17) 0.0419(5) Uani 1 1 d .
H13 H -0.4060 -0.2178 0.8941 0.050 Uiso 1 1 calc R
C14 C -0.22045(16) -0.04733(15) 0.88929(15) 0.0335(4) Uani 1 1 d .
H14 H -0.2083 0.0283 0.8885 0.040 Uiso 1 1 calc R
C15 C 0.64804(16) 0.16738(15) 0.76585(15) 0.0347(4) Uani 1 1 d .
C16 C 0.72040(16) 0.21724(17) 0.70167(16) 0.0385(5) Uani 1 1 d .
H16A H 0.7723 0.1621 0.6891 0.046 Uiso 1 1 calc R
H16B H 0.7597 0.2780 0.7347 0.046 Uiso 1 1 calc R
C17 C 0.66225(16) 0.25937(15) 0.60768(14) 0.0329(4) Uani 1 1 d .
H17A H 0.7142 0.2719 0.5650 0.039 Uiso 1 1 calc R
H17B H 0.6128 0.2031 0.5798 0.039 Uiso 1 1 calc R
C18 C 0.60092(14) 0.36456(15) 0.61688(13) 0.0294(4) Uani 1 1 d .
N1 N 0.39267(13) 0.17195(14) 0.86410(13) 0.0361(4) Uani 1 1 d .
N2 N 0.08442(16) 0.06754(17) 0.85954(19) 0.0553(6) Uani 1 1 d .
N3 N -0.02097(16) 0.02932(17) 0.85983(19) 0.0525(5) Uani 1 1 d .
N4 N -0.32089(13) -0.08232(14) 0.89075(12) 0.0340(3) Uani 1 1 d .
O1 O 0.57415(13) 0.10360(13) 0.73103(11) 0.0445(4) Uani 1 1 d .
O2 O 0.66668(13) 0.18516(13) 0.85342(11) 0.0424(3) Uani 1 1 d .
O1W O 0.4381(2) 0.0301(2) 0.56901(19) 0.0948(8) Uani 1 1 d G
O3 O 0.58343(13) 0.39796(13) 0.69551(10) 0.0447(4) Uani 1 1 d .
O2W O 0.7401(4) 0.3968(3) 0.9126(3) 0.1438(15) Uani 1 1 d G
H2WA H 0.7537 0.3310 0.8976 0.216 Uiso 1 1 d G
H2WB H 0.7039 0.4289 0.8655 0.216 Uiso 1 1 d G
O4 O 0.56448(12) 0.41696(12) 0.54255(10) 0.0410(3) Uani 1 1 d .
O3W O -0.0871(7) -0.5003(9) 0.9807(4) 0.195(4) Uani 0.50 1 d PG
O3WA O -0.0976(5) -0.4935(5) 0.8444(4) 0.119(2) Uani 0.50 1 d PG
O4W O 0.0832(5) -0.4336(5) 0.9022(6) 0.302(5) Uani 1 1 d G
H4WA H 0.0888 -0.5015 0.8888 0.453 Uiso 1 1 d G
H4WB H 0.0175 -0.4177 0.9022 0.453 Uiso 1 1 d G
Cd1 Cd 0.534754(10) 0.046344(10) 0.880464(9) 0.02864(6) Uani 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'
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
N1 C1 C2 122.5(2) . .
C1 C2 C3 119.3(2) . .
C2 C3 C4 119.4(2) . .
C3 C4 C5 117.18(19) . .
C3 C4 C6 122.57(19) . .
C5 C4 C6 120.25(19) . .
N1 C5 C4 123.68(19) . .
N2 C6 C4 115.99(19) . .
N2 C6 C7 125.6(2) . .
C4 C6 C7 118.4(2) . .
N3 C8 C10 116.17(19) . .
N3 C8 C9 124.3(2) . .
C10 C8 C9 119.5(2) . .
C14 C10 C11 117.52(19) . .
C14 C10 C8 120.17(18) . .
C11 C10 C8 122.31(19) . .
C12 C11 C10 119.4(2) . .
C11 C12 C13 119.2(2) . .
N4 C13 C12 122.8(2) . .
N4 C14 C10 123.80(18) . .
O1 C15 O2 121.29(18) . .
O1 C15 C16 119.01(19) . .
O2 C15 C16 119.57(19) . .
O1 C15 Cd1 59.15(10) . .
O2 C15 Cd1 62.41(10) . .
C16 C15 Cd1 170.86(13) . .
C15 C16 C17 114.45(17) . .
C18 C17 C16 113.23(17) . .
O3 C18 O4 120.26(17) . .
O3 C18 C17 121.02(17) . .
O4 C18 C17 118.68(17) . .
C5 N1 C1 117.89(18) . .
C5 N1 Cd1 122.32(14) . .
C1 N1 Cd1 119.78(14) . .
C6 N2 N3 115.1(2) . .
C8 N3 N2 113.0(2) . .
C14 N4 C13 117.26(18) . .
C14 N4 Cd1 120.47(13) . 1_455
C13 N4 Cd1 122.18(14) . 1_455
C15 O1 Cd1 93.73(12) . .
C15 O2 Cd1 90.39(12) . .
C18 O3 Cd1 90.90(11) . 2_656
C18 O4 Cd1 156.17(13) . 4_565
C18 O4 Cd1 95.42(11) . 2_656
Cd1 O4 Cd1 108.32(5) 4_565 2_656
O4 Cd1 N1 89.11(6) 4_566 .
O4 Cd1 O1 144.58(5) 4_566 .
N1 Cd1 O1 88.72(6) . .
O4 Cd1 O4 71.68(5) 4_566 2_646
N1 Cd1 O4 91.63(6) . 2_646
O1 Cd1 O4 143.73(5) . 2_646
O4 Cd1 N4 93.05(6) 4_566 1_655
N1 Cd1 N4 177.81(6) . 1_655
O1 Cd1 N4 89.33(6) . 1_655
O4 Cd1 N4 89.35(6) 2_646 1_655
O4 Cd1 O2 90.64(5) 4_566 .
N1 Cd1 O2 93.75(6) . .
O1 Cd1 O2 54.26(5) . .
O4 Cd1 O2 161.44(5) 2_646 .
N4 Cd1 O2 85.92(6) 1_655 .
O4 Cd1 O3 124.82(5) 4_566 2_646
N1 Cd1 O3 91.49(6) . 2_646
O1 Cd1 O3 90.58(5) . 2_646
O4 Cd1 O3 53.15(5) 2_646 2_646
N4 Cd1 O3 87.54(6) 1_655 2_646
O2 Cd1 O3 144.24(5) . 2_646
O4 Cd1 C15 117.83(6) 4_566 .
N1 Cd1 C15 92.88(6) . .
O1 Cd1 C15 27.13(6) . .
O4 Cd1 C15 169.52(6) 2_646 .
N4 Cd1 C15 85.83(6) 1_655 .
O2 Cd1 C15 27.21(6) . .
O3 Cd1 C15 117.23(6) 2_646 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(3) .
C1 C2 1.373(3) .
C2 C3 1.378(3) .
C3 C4 1.389(3) .
C4 C5 1.394(3) .
C4 C6 1.490(3) .
C5 N1 1.332(3) .
C6 N2 1.265(3) .
C6 C7 1.498(3) .
C8 N3 1.278(3) .
C8 C10 1.487(3) .
C8 C9 1.496(3) .
C10 C14 1.386(3) .
C10 C11 1.389(3) .
C11 C12 1.373(3) .
C12 C13 1.376(3) .
C13 N4 1.343(3) .
C14 N4 1.339(3) .
C15 O1 1.256(3) .
C15 O2 1.257(3) .
C15 C16 1.511(3) .
C15 Cd1 2.7491(19) .
C16 C17 1.521(3) .
C17 C18 1.507(3) .
C18 O3 1.243(2) .
C18 O4 1.264(2) .
N1 Cd1 2.3369(17) .
N2 N3 1.408(3) .
N4 Cd1 2.3853(17) 1_455
O1 Cd1 2.3650(15) .
O2 Cd1 2.4365(15) .
O3 Cd1 2.4821(15) 2_656
O4 Cd1 2.3332(14) 4_565
O4 Cd1 2.3744(15) 2_656
Cd1 O4 2.3332(14) 4_566
Cd1 O4 2.3744(15) 2_646
Cd1 N4 2.3853(17) 1_655
Cd1 O3 2.4821(15) 2_646
