#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202771.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_7202771
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Supramolecular structural diversities in the metal?organic frameworks
 derived from pyridylamide ligands: studying the effects of ligating
 topologies, hydrogen bonding backbone of the ligands and counter
 anions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              548
_journal_paper_doi               10.1039/b701782k
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C11 H9 Cd0.5 N4 O4'
_chemical_formula_weight         317.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.223(2)
_cell_angle_beta                 98.037(2)
_cell_angle_gamma                112.535(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8782(10)
_cell_length_b                   8.2339(10)
_cell_length_c                   9.8945(12)
_cell_measurement_temperature    100(2)
_cell_volume                     582.76(12)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3373
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.837
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0304
_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)+(0.0557P)²+0.1794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                2493
_reflns_number_total             2510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701782k.txt
_cod_data_source_block           kkb356hm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C11 H9 Cd0.50 N4 O4'
_cod_database_code               7202771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 1.0000 0.02855(10) Uani 1 2 d S . .
N1 N 0.4433(3) 0.3269(3) 0.78438(19) 0.0328(4) Uani 1 1 d . . .
C2 C 0.4582(4) 0.1709(3) 0.7719(2) 0.0360(5) Uani 1 1 d . . .
C3 C 0.3977(4) 0.0610(3) 0.6490(3) 0.0396(5) Uani 1 1 d . . .
C4 C 0.3186(4) 0.1130(3) 0.5359(3) 0.0383(5) Uani 1 1 d . . .
C5 C 0.3052(3) 0.2774(3) 0.5463(2) 0.0294(4) Uani 1 1 d . . .
C6 C 0.3719(3) 0.3815(3) 0.6731(2) 0.0308(4) Uani 1 1 d . . .
N7 N 0.2204(3) 0.3245(3) 0.4301(2) 0.0344(4) Uani 1 1 d . . .
C8 C 0.1896(3) 0.4752(3) 0.4179(2) 0.0304(4) Uani 1 1 d . . .
O9 O 0.2531(3) 0.6045(2) 0.50375(19) 0.0401(4) Uani 1 1 d . . .
C10 C 0.0590(3) 0.4699(3) 0.2897(2) 0.0293(4) Uani 1 1 d . . .
C11 C -0.0819(4) 0.3138(3) 0.2233(3) 0.0367(5) Uani 1 1 d . . .
C12 C -0.2181(4) 0.3226(3) 0.1244(3) 0.0377(5) Uani 1 1 d . . .
N13 N -0.2190(3) 0.4754(3) 0.0848(2) 0.0334(4) Uani 1 1 d . . .
C14 C -0.0739(3) 0.6252(3) 0.1415(3) 0.0362(5) Uani 1 1 d . . .
C15 C 0.0642(3) 0.6276(3) 0.2446(3) 0.0338(4) Uani 1 1 d . . .
O16 O 0.3232(4) 0.2933(3) 1.1341(2) 0.0548(5) Uani 1 1 d . . .
N17 N 0.2628(3) 0.1280(3) 1.1211(2) 0.0362(4) Uani 1 1 d . . .
O18 O 0.1652(4) 0.0486(3) 1.2031(2) 0.0556(6) Uani 1 1 d . . .
O19 O 0.3064(6) 0.0524(4) 1.0323(4) 0.0992(13) Uani 1 1 d . . .
H2 H 0.505(5) 0.141(4) 0.851(4) 0.039(8) Uiso 1 1 d . . .
H3 H 0.418(5) -0.039(5) 0.647(4) 0.044(9) Uiso 1 1 d . . .
H4 H 0.284(4) 0.047(4) 0.446(3) 0.037(8) Uiso 1 1 d . . .
H6 H 0.370(4) 0.498(4) 0.678(3) 0.040(8) Uiso 1 1 d . . .
H7 H 0.202(5) 0.264(5) 0.361(4) 0.043(9) Uiso 1 1 d . . .
H11 H -0.090(5) 0.208(5) 0.245(4) 0.045(9) Uiso 1 1 d . . .
H12 H -0.314(5) 0.224(5) 0.086(4) 0.044(8) Uiso 1 1 d . . .
H14 H -0.075(4) 0.734(4) 0.117(3) 0.037(7) Uiso 1 1 d . . .
H15 H 0.162(6) 0.725(5) 0.289(4) 0.055(10) 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'
H H 0.0000 0.0000 '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'
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
_geom_angle_publ_flag
N13 Cd1 N13 179.999(1) 1_656 2_566 ?
N13 Cd1 O16 85.41(8) 1_656 2_667 ?
N13 Cd1 O16 94.59(8) 2_566 2_667 ?
N13 Cd1 O16 94.59(8) 1_656 . ?
N13 Cd1 O16 85.41(8) 2_566 . ?
O16 Cd1 O16 180.0 2_667 . ?
N13 Cd1 N1 95.76(7) 1_656 . ?
N13 Cd1 N1 84.24(7) 2_566 . ?
O16 Cd1 N1 76.99(7) 2_667 . ?
O16 Cd1 N1 103.01(7) . . ?
N13 Cd1 N1 84.24(7) 1_656 2_667 ?
N13 Cd1 N1 95.76(7) 2_566 2_667 ?
O16 Cd1 N1 103.01(7) 2_667 2_667 ?
O16 Cd1 N1 76.99(7) . 2_667 ?
N1 Cd1 N1 180.00(11) . 2_667 ?
C2 N1 C6 119.1(2) . . ?
C2 N1 Cd1 123.31(16) . . ?
C6 N1 Cd1 117.08(15) . . ?
N1 C2 C3 122.1(2) . . ?
N1 C2 H2 115(2) . . ?
C3 C2 H2 123(2) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 123(2) . . ?
C2 C3 H3 117(2) . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 122.8(19) . . ?
C5 C4 H4 117.2(19) . . ?
C6 C5 C4 117.8(2) . . ?
C6 C5 N7 124.1(2) . . ?
C4 C5 N7 118.0(2) . . ?
N1 C6 C5 122.2(2) . . ?
N1 C6 H6 120(2) . . ?
C5 C6 H6 118(2) . . ?
C8 N7 C5 127.9(2) . . ?
C8 N7 H7 115(3) . . ?
C5 N7 H7 116(3) . . ?
O9 C8 N7 124.8(2) . . ?
O9 C8 C10 120.3(2) . . ?
N7 C8 C10 114.88(19) . . ?
C15 C10 C11 117.9(2) . . ?
C15 C10 C8 119.2(2) . . ?
C11 C10 C8 122.5(2) . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 119(2) . . ?
C10 C11 H11 122(2) . . ?
N13 C12 C11 123.3(2) . . ?
N13 C12 H12 117(2) . . ?
C11 C12 H12 119(2) . . ?
C12 N13 C14 117.3(2) . . ?
C12 N13 Cd1 120.79(17) . 1_454 ?
C14 N13 Cd1 117.12(16) . 1_454 ?
N13 C14 C15 122.7(2) . . ?
N13 C14 H14 117.9(19) . . ?
C15 C14 H14 119(2) . . ?
C14 C15 C10 119.5(2) . . ?
C14 C15 H15 126(2) . . ?
C10 C15 H15 114(2) . . ?
N17 O16 Cd1 130.83(17) . . ?
O19 N17 O18 122.5(3) . . ?
O19 N17 O16 119.2(3) . . ?
O18 N17 O16 118.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N13 2.343(2) 1_656 ?
Cd1 N13 2.343(2) 2_566 ?
Cd1 O16 2.356(2) 2_667 ?
Cd1 O16 2.356(2) . ?
Cd1 N1 2.3844(19) . ?
Cd1 N1 2.3844(19) 2_667 ?
N1 C2 1.335(3) . ?
N1 C6 1.344(3) . ?
C2 C3 1.382(3) . ?
C2 H2 0.91(4) . ?
C3 C4 1.373(4) . ?
C3 H3 0.90(4) . ?
C4 C5 1.397(3) . ?
C4 H4 0.97(3) . ?
C5 C6 1.391(3) . ?
C5 N7 1.397(3) . ?
C6 H6 0.96(3) . ?
N7 C8 1.361(3) . ?
N7 H7 0.78(4) . ?
C8 O9 1.215(3) . ?
C8 C10 1.504(3) . ?
C10 C15 1.384(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.374(4) . ?
C11 H11 0.89(4) . ?
C12 N13 1.341(3) . ?
C12 H12 0.89(4) . ?
N13 C14 1.344(3) . ?
N13 Cd1 2.343(2) 1_454 ?
C14 C15 1.377(3) . ?
C14 H14 0.95(3) . ?
C15 H15 0.91(4) . ?
O16 N17 1.249(3) . ?
N17 O19 1.210(3) . ?
N17 O18 1.236(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 O16 0.78(4) 2.55(4) 3.168(3) 137(3) 1_554
N7 H7 O18 0.78(4) 2.20(4) 2.965(3) 165(3) 1_554
C4 H4 O18 0.97(3) 2.45(3) 3.284(3) 144(3) 1_554
C12 H12 O19 0.89(4) 2.52(4) 3.153(4) 128(3) 2_556
C14 H14 O18 0.95(3) 2.56(3) 3.237(3) 128(2) 1_564
