#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201298.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_7201298
loop_
_publ_author_name
'Cui, Feng-Yun'
'Huang, Kun-Lin'
'Xu, Yan-Qing'
'Han, Zhan-Gang'
'Liu, Xi'
'Chi, Ying-Nan'
'Hu, Chang-Wen'
_publ_section_title
;
 Structural variability of Cd(II) and Co(II) mixed-ligand coordination
 polymers: effect of ligand isomerism and metal-to-ligand ratio
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2757
_journal_paper_doi               10.1039/b907606a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C16 H20 Cd N5 O6'
_chemical_formula_weight         490.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_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                   9.5880(10)
_cell_length_b                   26.647(3)
_cell_length_c                   14.405(2)
_cell_measurement_reflns_used    2256
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.66
_cell_volume                     3680.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8767
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.8867
_exptl_absorpt_correction_T_min  0.8272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sabads
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0534
_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)+(0.0305P)²+51.6495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                1088
_reflns_number_total             1629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907606a.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_H-M      Ccca
_cod_database_code               7201298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y, z-1/2'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.92409(2) 0.7500 0.0259(2) Uani 1 2 d S . .
N1 N 0.1563(6) 0.9705(2) 0.6707(4) 0.0240(13) Uani 1 1 d . . .
N2 N -0.0345(6) 0.9120(2) 0.5875(4) 0.0269(15) Uani 1 1 d . . .
N3 N 0.2500 1.0000 0.8050(5) 0.0170(19) Uani 1 2 d S . .
H3 H 0.1915 0.9816 0.8349 0.020 Uiso 0.50 1 d PR . .
O1 O 0.1128(7) 0.8437(2) 0.7401(5) 0.0568(17) Uani 1 1 d . . .
O2 O 0.3640(7) 0.8010(3) 0.7820(5) 0.070(2) Uani 1 1 d . . .
H2A H 0.2858 0.8143 0.7689 0.084 Uiso 1 1 d R . .
H2B H 0.3631 0.7708 0.7630 0.084 Uiso 0.50 1 d PR . .
H2C H 0.4295 0.8171 0.7557 0.084 Uiso 0.50 1 d PR . .
O3 O 0.3740(8) 0.7250(3) 0.5238(6) 0.092(3) Uani 1 1 d . . .
H3A H 0.3701 0.7176 0.5811 0.110 Uiso 1 1 d R . .
H3B H 0.2993 0.7402 0.5091 0.110 Uiso 0.50 1 d PR . .
H3C H 0.4441 0.7437 0.5133 0.110 Uiso 0.50 1 d PR . .
C1 C 0.2500 1.0000 0.7202(7) 0.025(3) Uani 1 2 d S . .
C2 C 0.1571(8) 0.9707(3) 0.5778(5) 0.0228(16) Uani 1 1 d . . .
C3 C 0.2500 1.0000 0.5283(7) 0.023(2) Uani 1 2 d S . .
H3D H 0.2500 1.0000 0.4638 0.028 Uiso 1 2 calc SR . .
C4 C 0.0538(8) 0.9368(3) 0.5315(5) 0.0228(16) Uani 1 1 d . . .
C5 C 0.0504(8) 0.9311(3) 0.4353(5) 0.0320(19) Uani 1 1 d . . .
H5 H 0.1112 0.9491 0.3976 0.038 Uiso 1 1 calc R . .
C6 C -0.0447(8) 0.8984(3) 0.3973(6) 0.037(2) Uani 1 1 d . . .
H6 H -0.0482 0.8938 0.3333 0.045 Uiso 1 1 calc R . .
C7 C -0.1347(9) 0.8725(3) 0.4544(6) 0.039(2) Uani 1 1 d . . .
H7 H -0.1998 0.8502 0.4300 0.046 Uiso 1 1 calc R . .
C8 C -0.1255(9) 0.8804(3) 0.5496(6) 0.038(2) Uani 1 1 d . . .
H8 H -0.1856 0.8629 0.5884 0.045 Uiso 1 1 calc R . .
C9 C 0.0000 0.8201(5) 0.7500 0.066(4) Uani 1 2 d S . .
C10 C -0.017(3) 0.7688(6) 0.8007(14) 0.067(6) Uani 0.50 1 d P . .
H10A H 0.0591 0.7619 0.8432 0.080 Uiso 0.50 1 d PR . .
H10B H -0.1036 0.7666 0.8351 0.080 Uiso 0.50 1 d 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
_geom_angle_publ_flag
N1 Cd1 N1 113.4(3) . 4_556 ?
N1 Cd1 N2 118.6(2) . 4_556 ?
N1 Cd1 N2 70.7(2) 4_556 4_556 ?
N1 Cd1 N2 70.7(2) . . ?
N1 Cd1 N2 118.6(2) 4_556 . ?
N2 Cd1 N2 164.5(3) 4_556 . ?
N1 Cd1 O1 144.9(2) . 4_556 ?
N1 Cd1 O1 99.2(2) 4_556 4_556 ?
N2 Cd1 O1 83.4(2) 4_556 4_556 ?
N2 Cd1 O1 82.9(2) . 4_556 ?
N1 Cd1 O1 99.2(2) . . ?
N1 Cd1 O1 144.9(2) 4_556 . ?
N2 Cd1 O1 82.9(2) 4_556 . ?
N2 Cd1 O1 83.4(2) . . ?
O1 Cd1 O1 54.0(3) 4_556 . ?
C2 N1 C1 120.5(7) . . ?
C2 N1 Cd1 120.8(5) . . ?
C1 N1 Cd1 118.7(5) . . ?
C8 N2 C4 118.6(7) . . ?
C8 N2 Cd1 125.4(5) . . ?
C4 N2 Cd1 115.9(4) . . ?
C1 N3 H3 120.0 . . ?
C9 O1 Cd1 93.0(6) . . ?
H2A O2 H2B 108.4 . . ?
H2A O2 H2C 110.0 . . ?
H2B O2 H2C 110.0 . . ?
H3A O3 H3B 108.4 . . ?
H3A O3 H3C 110.0 . . ?
H3B O3 H3C 110.0 . . ?
N3 C1 N1 120.8(4) . . ?
N3 C1 N1 120.8(4) . 6_565 ?
N1 C1 N1 118.3(9) . 6_565 ?
N1 C2 C3 121.4(7) . . ?
N1 C2 C4 116.1(6) . . ?
C3 C2 C4 122.5(7) . . ?
C2 C3 C2 118.0(9) 6_565 . ?
C2 C3 H3D 121.0 6_565 . ?
C2 C3 H3D 121.0 . . ?
N2 C4 C5 121.9(7) . . ?
N2 C4 C2 116.5(6) . . ?
C5 C4 C2 121.6(7) . . ?
C6 C5 C4 118.8(8) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 119.6(8) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 118.2(8) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N2 C8 C7 122.9(8) . . ?
N2 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
O1 C9 O1 120.0(12) . 4_556 ?
O1 C9 C10 107.3(11) . 4_556 ?
O1 C9 C10 125.5(12) 4_556 4_556 ?
O1 C9 C10 125.5(12) . . ?
O1 C9 C10 107.3(11) 4_556 . ?
C10 C9 C10 57.4(15) 4_556 . ?
C10 C10 C10 86.2(13) 2_565 4_556 ?
C10 C10 C9 143(3) 2_565 . ?
C10 C10 C9 61.3(8) 4_556 . ?
C10 C10 C10 57.4(14) 2_565 3_566 ?
C10 C10 C10 36.4(12) 4_556 3_566 ?
C9 C10 C10 96.4(15) . 3_566 ?
C10 C10 H10A 65.7 2_565 . ?
C10 C10 H10A 117.1 4_556 . ?
C9 C10 H10A 112.7 . . ?
C10 C10 H10A 114.4 3_566 . ?
C10 C10 H10B 101.8 2_565 . ?
C10 C10 H10B 133.2 4_556 . ?
C9 C10 H10B 112.4 . . ?
C10 C10 H10B 112.8 3_566 . ?
H10A C10 H10B 108.0 . . ?
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 N1 2.254(6) . ?
Cd1 N1 2.254(6) 4_556 ?
Cd1 N2 2.386(6) 4_556 ?
Cd1 N2 2.386(6) . ?
Cd1 O1 2.403(5) 4_556 ?
Cd1 O1 2.403(5) . ?
N1 C2 1.339(9) . ?
N1 C1 1.390(8) . ?
N2 C8 1.330(10) . ?
N2 C4 1.343(9) . ?
N3 C1 1.222(12) . ?
N3 H3 0.8600 . ?
O1 C9 1.260(9) . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8499 . ?
O2 H2C 0.8501 . ?
O3 H3A 0.8499 . ?
O3 H3B 0.8500 . ?
O3 H3C 0.8500 . ?
C1 N1 1.390(8) 6_565 ?
C2 C3 1.382(9) . ?
C2 C4 1.497(10) . ?
C3 C2 1.382(9) 6_565 ?
C3 H3D 0.9300 . ?
C4 C5 1.393(10) . ?
C5 C6 1.375(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O1 1.260(9) 4_556 ?
C9 C10 1.56(2) 4_556 ?
C9 C10 1.56(2) . ?
C10 C10 1.05(3) 2_565 ?
C10 C10 1.49(4) 4_556 ?
C10 H10A 0.9698 . ?
C10 H10B 0.9700 . ?
