#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:27:37 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243945 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/54/7125477.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_7125477
loop_
_publ_author_name
'Fu, Z. Y.'
'Wu, X. T.'
'Dai, J. C.'
'Wu, L. M.'
'Cui, C. P.'
'Hu, S. M.'
_publ_section_title
;
 Interpenetration in
 [Cd(isonicotinate)2(1,2-bis(4-pyridyl)-ethane)0.5(H2O)]n, a novel
 octahedral polymer containing an unusual two-dimensional bilayer motif
 generated by self-assembly of rectangle building blocks.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1856
_journal_page_last               1857
_journal_paper_doi               10.1039/b105237n
_journal_year                    2001
_chemical_formula_sum            'C18 H16 Cd N3 O5'
_chemical_formula_weight         466.74
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.7730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6442(5)
_cell_length_b                   14.7052(6)
_cell_length_c                   11.1580(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1912.94(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3472
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.587
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_obs          0.0302
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²+5.1213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0767
_refine_ls_wR_factor_obs         0.0726
_reflns_number_observed          1545
_reflns_number_total             1717
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b105237n.txt
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+5.1213P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+5.1213P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7125477
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd -0.22309(3) 0.0000 -0.32061(3) 0.02073(13) Uani 1 d S
O1 O -0.1551(3) 0.0000 -0.0911(3) 0.0285(8) Uani 1 d S
O2 O -0.3570(2) -0.1128(2) -0.3367(2) 0.0305(6) Uani 1 d .
N1 N -0.2856(3) 0.0000 -0.5483(4) 0.0290(9) Uani 1 d S
C8 C -0.4383(3) -0.2347(3) -0.2599(4) 0.0320(8) Uani 1 d .
O3 O -0.2872(3) -0.1434(2) -0.1232(3) 0.0577(9) Uani 1 d .
C7 C -0.3533(3) -0.1575(3) -0.2383(4) 0.0328(8) Uani 1 d .
C11 C -0.5378(3) -0.2412(3) -0.3713(4) 0.0362(9) Uani 1 d .
H11A H -0.5554(3) -0.1972(3) -0.4359(4) 0.043 Uiso 1 calc R
C9 C -0.4180(3) -0.3018(3) -0.1665(4) 0.0419(10) Uani 1 d .
H9A H -0.3529(3) -0.2993(3) -0.0900(4) 0.050 Uiso 1 calc R
C4 C -0.4510(4) 0.0000 -0.7470(5) 0.0343(12) Uani 1 d S
H4A H -0.5306(4) 0.0000 -0.7873(5) 0.041 Uiso 1 calc SR
C3 C -0.3995(4) 0.0000 -0.6137(5) 0.0353(12) Uani 1 d S
H3A H -0.4461(4) 0.0000 -0.5665(5) 0.042 Uiso 1 calc SR
C5 C -0.3861(5) 0.0000 -0.8216(5) 0.046(2) Uani 1 d S
C12 C -0.6105(3) -0.3142(3) -0.3847(4) 0.0372(9) Uani 1 d .
H12A H -0.6771(3) -0.3175(3) -0.4595(4) 0.045 Uiso 1 calc R
N2 N -0.5905(2) -0.3802(2) -0.2963(3) 0.0315(7) Uani 1 d .
C10 C -0.4944(3) -0.3721(3) -0.1873(4) 0.0422(10) Uani 1 d .
H10A H -0.4794(3) -0.4164(3) -0.1233(4) 0.051 Uiso 1 calc R
C1 C -0.2212(5) 0.0000 -0.6197(6) 0.056(2) Uani 1 d S
H1A H -0.1417(5) 0.0000 -0.5770(6) 0.067 Uiso 1 calc SR
C2 C -0.2680(6) 0.0000 -0.7539(6) 0.076(3) Uani 1 d S
H2A H -0.2199(6) 0.0000 -0.7994(6) 0.091 Uiso 1 calc SR
C6 C -0.4366(5) 0.0000 -0.9684(6) 0.070(2) Uani 1 d S
H6A H -0.4082(5) 0.0531 -0.9980(6) 0.085 Uiso 0.50 calc PR
H6B H -0.4082(5) -0.0531 -0.9980(6) 0.085 Uiso 0.50 calc 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
O2 Cd1 O2 90.94(12) . 6
O2 Cd1 N1 89.23(9) . .
O2 Cd1 N1 89.23(9) 6 .
O2 Cd1 O1 91.84(8) . .
O2 Cd1 O1 91.84(8) 6 .
N1 Cd1 O1 178.47(12) . .
O2 Cd1 N2 86.58(10) . 8_545
O2 Cd1 N2 176.70(10) 6 8_545
N1 Cd1 N2 92.90(10) . 8_545
O1 Cd1 N2 86.08(9) . 8_545
O2 Cd1 N2 176.70(10) . 3
O2 Cd1 N2 86.58(10) 6 3
N1 Cd1 N2 92.90(10) . 3
O1 Cd1 N2 86.08(9) . 3
N2 Cd1 N2 95.82(15) 8_545 3
C7 O2 Cd1 121.5(2) . .
C3 N1 C1 116.7(4) . .
C3 N1 Cd1 115.4(3) . .
C1 N1 Cd1 127.9(3) . .
C9 C8 C11 117.6(3) . .
C9 C8 C7 120.1(3) . .
C11 C8 C7 122.3(3) . .
O3 C7 O2 126.2(3) . .
O3 C7 C8 116.1(3) . .
O2 C7 C8 117.7(3) . .
C12 C11 C8 119.0(3) . .
C10 C9 C8 119.8(4) . .
C3 C4 C5 120.7(5) . .
N1 C3 C4 123.3(5) . .
C4 C5 C2 116.0(5) . .
C4 C5 C6 123.7(5) . .
C2 C5 C6 120.3(5) . .
N2 C12 C11 123.7(3) . .
C12 N2 C10 116.6(3) . .
C12 N2 Cd1 122.1(2) . 3_445
C10 N2 Cd1 121.1(2) . 3_445
N2 C10 C9 123.2(4) . .
N1 C1 C2 122.7(5) . .
C1 C2 C5 120.6(6) . .
C6 C6 C5 116.3(7) 5_453 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.327(2) .
Cd1 O2 2.327(2) 6
Cd1 N1 2.351(4) .
Cd1 O1 2.365(3) .
Cd1 N2 2.374(3) 8_545
Cd1 N2 2.374(3) 3
O2 C7 1.265(4) .
N1 C3 1.340(6) .
N1 C1 1.342(7) .
C8 C9 1.385(5) .
C8 C11 1.388(5) .
C8 C7 1.517(5) .
O3 C7 1.249(5) .
C11 C12 1.382(5) .
C9 C10 1.372(5) .
C4 C3 1.373(7) .
C4 C5 1.378(8) .
C5 C2 1.388(9) .
C5 C6 1.509(8) .
C12 N2 1.337(5) .
N2 C10 1.350(5) .
N2 Cd1 2.374(3) 3_445
C1 C2 1.381(9) .
C6 C6 1.481(12) 5_453
