#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:39:47 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/83/7238333.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_7238333
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Zampese, Jennifer A.'
_publ_section_title
;
 Sheet, ladder or chain? Small substituents in
 4′-phenyl-4,2′:6′,4″-terpyridines control
 dimensionality in cadmium(ii) coordination polymers
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3733
_journal_paper_doi               10.1039/c0ce00175a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C23 H24 Cd N6 O8, H2 O'
_chemical_formula_sum            'C23 H26 Cd N6 O9'
_chemical_formula_weight         642.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4257(15)
_cell_length_b                   24.942(5)
_cell_length_c                   14.488(3)
_cell_measurement_reflns_used    12418
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.37
_cell_measurement_theta_min      4.21
_cell_volume                     2605.1(10)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47412
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_correction_T_min  0.8766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1951)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6633
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0278P)²+10.3589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                6229
_reflns_number_total             6633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00175a.txt
_cod_data_source_block           gq129
_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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2605.2(9)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7238333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.25844(3) 0.239315(10) 0.248907(17) 0.01820(8) Uani 1 1 d U . .
N1 N 0.2623(5) 0.30647(12) 0.1443(2) 0.0255(6) Uani 1 1 d U A .
N2 N 0.2520(4) 0.49048(12) 0.0153(2) 0.0212(6) Uani 1 1 d . . .
N3 N 0.2146(5) 0.67424(12) 0.1406(2) 0.0219(6) Uani 1 1 d . . .
C1 C 0.2667(5) 0.30082(14) 0.0533(2) 0.0234(7) Uani 1 1 d . . .
H1A H 0.2701 0.2656 0.0289 0.028 Uiso 1 1 calc R A .
C2 C 0.2666(6) 0.34381(14) -0.0073(2) 0.0240(7) Uani 1 1 d . A .
H2A H 0.2679 0.3378 -0.0719 0.029 Uiso 1 1 calc R . .
C3 C 0.2647(5) 0.39572(14) 0.0272(2) 0.0220(7) Uani 1 1 d . . .
C4 C 0.2603(9) 0.40107(16) 0.1217(3) 0.0470(14) Uani 1 1 d . A .
H4A H 0.2591 0.4357 0.1486 0.056 Uiso 1 1 calc R . .
C5 C 0.2575(9) 0.35632(17) 0.1765(3) 0.0464(13) Uani 1 1 d U . .
H5A H 0.2520 0.3612 0.2408 0.056 Uiso 1 1 calc R A .
C6 C 0.2654(5) 0.44492(14) -0.0309(2) 0.0199(6) Uani 1 1 d . A .
C7 C 0.2758(5) 0.44329(14) -0.1258(2) 0.0211(7) Uani 1 1 d . . .
H7A H 0.2839 0.4099 -0.1561 0.025 Uiso 1 1 calc R A .
C8 C 0.2742(5) 0.49142(14) -0.1759(2) 0.0185(6) Uani 1 1 d . A .
C9 C 0.2624(5) 0.53886(14) -0.1263(2) 0.0213(7) Uani 1 1 d . . .
H9A H 0.2625 0.5725 -0.1569 0.026 Uiso 1 1 calc R A .
C10 C 0.2504(5) 0.53672(14) -0.0317(2) 0.0203(6) Uani 1 1 d . A .
C11 C 0.1888(7) 0.62431(15) 0.1688(3) 0.0301(8) Uani 1 1 d . . .
H11A H 0.1616 0.6194 0.2290 0.036 Uiso 1 1 calc R . .
C12 C 0.2000(7) 0.57955(15) 0.1143(3) 0.0296(8) Uani 1 1 d . A .
H12A H 0.1834 0.5448 0.1377 0.036 Uiso 1 1 calc R . .
C13 C 0.2355(5) 0.58556(14) 0.0251(2) 0.0214(7) Uani 1 1 d . . .
C14 C 0.2551(6) 0.63762(14) -0.0059(3) 0.0268(8) Uani 1 1 d . A .
H14A H 0.2761 0.6438 -0.0672 0.032 Uiso 1 1 calc R . .
C15 C 0.2436(6) 0.68042(15) 0.0538(3) 0.0264(7) Uani 1 1 d . . .
H15A H 0.2571 0.7157 0.0318 0.032 Uiso 1 1 calc R A .
C16 C 0.2781(5) 0.49210(14) -0.2773(2) 0.0196(6) Uani 1 1 d . . .
C17 C 0.3300(5) 0.44726(14) -0.3223(2) 0.0225(7) Uani 1 1 d . A .
H17A H 0.3720 0.4161 -0.2857 0.027 Uiso 1 1 calc R . .
C18 C 0.3223(5) 0.44670(15) -0.4186(3) 0.0234(7) Uani 1 1 d . . .
H18A H 0.3575 0.4153 -0.4469 0.028 Uiso 1 1 calc R A .
C19 C 0.2626(5) 0.49239(14) -0.4750(2) 0.0215(7) Uani 1 1 d . A .
C20 C 0.2102(5) 0.53760(14) -0.4300(2) 0.0237(7) Uani 1 1 d . . .
H20A H 0.1682 0.5689 -0.4662 0.028 Uiso 1 1 calc R A .
C21 C 0.2189(5) 0.53722(14) -0.3337(2) 0.0230(7) Uani 1 1 d . A .
H21A H 0.1837 0.5685 -0.3050 0.028 Uiso 1 1 calc R . .
N4 N 0.2567(5) 0.49309(14) -0.5705(2) 0.0289(7) Uani 1 1 d . . .
C22 C 0.2867(7) 0.44488(18) -0.6195(3) 0.0350(9) Uani 1 1 d . A .
H22A H 0.4110 0.4309 -0.5912 0.053 Uiso 1 1 calc R . .
H22B H 0.2760 0.4529 -0.6868 0.053 Uiso 1 1 calc R . .
H22C H 0.1937 0.4180 -0.6138 0.053 Uiso 1 1 calc R . .
C23 C 0.1975(7) 0.54078(17) -0.6263(3) 0.0319(9) Uani 1 1 d . A .
H23A H 0.0681 0.5487 -0.6266 0.048 Uiso 1 1 calc R . .
H23B H 0.2082 0.5349 -0.6917 0.048 Uiso 1 1 calc R . .
H23C H 0.2761 0.5711 -0.5986 0.048 Uiso 1 1 calc R . .
O1 O 0.0601(4) 0.18377(12) 0.14125(19) 0.0262(5) Uani 1 1 d D A .
H11 H -0.054(3) 0.188(2) 0.136(4) 0.031 Uiso 1 1 d D . .
H10 H 0.084(7) 0.177(2) 0.088(2) 0.031 Uiso 1 1 d D . .
O2 O -0.0184(4) 0.26989(14) 0.2725(2) 0.0357(7) Uani 1 1 d D A 1
H21 H -0.001(8) 0.2883(19) 0.321(3) 0.043 Uiso 1 1 d D B 1
H20 H -0.136(3) 0.273(2) 0.258(4) 0.043 Uiso 1 1 d D C 1
N10 N 0.5097(4) 0.30372(12) 0.3955(2) 0.0231(6) Uani 1 1 d . . .
O10 O 0.5650(4) 0.27953(13) 0.3317(2) 0.0367(7) Uani 1 1 d . A .
O11 O 0.3432(4) 0.30180(12) 0.3956(2) 0.0313(6) Uani 1 1 d U A .
O12 O 0.6221(4) 0.32924(12) 0.45848(19) 0.0278(6) Uani 1 1 d . A .
N20 N 0.6116(4) 0.19076(12) 0.1720(2) 0.0221(6) Uani 1 1 d . . .
O20 O 0.4389(4) 0.18877(11) 0.1576(2) 0.0263(5) Uani 1 1 d . A .
O21 O 0.7133(4) 0.18356(12) 0.2529(2) 0.0309(6) Uani 1 1 d . A .
O22 O 0.6828(4) 0.19975(17) 0.1034(2) 0.0433(8) Uani 1 1 d . A .
O100 O -0.0272(4) 0.33438(14) 0.4182(2) 0.0350(7) Uani 1 1 d D . .
H101 H -0.133(4) 0.332(2) 0.430(4) 0.042 Uiso 1 1 d D . .
H100 H 0.039(7) 0.321(2) 0.468(3) 0.042 Uiso 1 1 d 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
N3 Cd1 N1 174.17(13) 2_545 .
N3 Cd1 O2 93.64(12) 2_545 .
N1 Cd1 O2 90.55(13) . .
N3 Cd1 O1 88.94(11) 2_545 .
N1 Cd1 O1 95.69(11) . .
O2 Cd1 O1 81.50(10) . .
N3 Cd1 O20 92.64(11) 2_545 .
N1 Cd1 O20 85.58(11) . .
O2 Cd1 O20 151.48(10) . .
O1 Cd1 O20 70.83(9) . .
N3 Cd1 O10 91.85(12) 2_545 .
N1 Cd1 O10 82.47(12) . .
O2 Cd1 O10 122.52(10) . .
O1 Cd1 O10 155.83(10) . .
O20 Cd1 O10 85.00(9) . .
N3 Cd1 O11 83.55(10) 2_545 .
N1 Cd1 O11 93.71(11) . .
O2 Cd1 O11 74.19(10) . .
O1 Cd1 O11 153.97(9) . .
O20 Cd1 O11 134.21(9) . .
O10 Cd1 O11 49.75(9) . .
C5 N1 C1 117.0(3) . .
C5 N1 Cd1 116.8(2) . .
C1 N1 Cd1 126.2(2) . .
C6 N2 C10 118.1(3) . .
C15 N3 C11 117.5(3) . .
C15 N3 Cd1 125.4(2) . 2
C11 N3 Cd1 116.6(2) . 2
N1 C1 C2 123.3(3) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C1 C2 C3 119.4(3) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C4 C3 C2 116.8(3) . .
C4 C3 C6 118.9(3) . .
C2 C3 C6 124.3(3) . .
C5 C4 C3 120.1(4) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
N1 C5 C4 123.4(4) . .
N1 C5 H5A 118.3 . .
C4 C5 H5A 118.3 . .
N2 C6 C7 123.2(3) . .
N2 C6 C3 114.1(3) . .
C7 C6 C3 122.8(3) . .
C6 C7 C8 119.3(3) . .
C6 C7 H7A 120.3 . .
C8 C7 H7A 120.3 . .
C9 C8 C7 116.9(3) . .
C9 C8 C16 121.4(3) . .
C7 C8 C16 121.7(3) . .
C10 C9 C8 119.9(3) . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
N2 C10 C9 122.6(3) . .
N2 C10 C13 114.6(3) . .
C9 C10 C13 122.8(3) . .
N3 C11 C12 123.0(3) . .
N3 C11 H11A 118.5 . .
C12 C11 H11A 118.5 . .
C11 C12 C13 119.7(3) . .
C11 C12 H12A 120.1 . .
C13 C12 H12A 120.1 . .
C12 C13 C14 117.3(3) . .
C12 C13 C10 118.8(3) . .
C14 C13 C10 123.8(3) . .
C15 C14 C13 119.2(3) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
N3 C15 C14 123.1(3) . .
N3 C15 H15A 118.5 . .
C14 C15 H15A 118.5 . .
C17 C16 C21 117.0(3) . .
C17 C16 C8 122.0(3) . .
C21 C16 C8 120.9(3) . .
C18 C17 C16 122.1(3) . .
C18 C17 H17A 119.0 . .
C16 C17 H17A 119.0 . .
C17 C18 C19 120.6(3) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
N4 C19 C20 120.8(3) . .
N4 C19 C18 121.6(3) . .
C20 C19 C18 117.6(3) . .
C21 C20 C19 120.9(3) . .
C21 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C20 C21 C16 121.9(3) . .
C20 C21 H21A 119.1 . .
C16 C21 H21A 119.1 . .
C19 N4 C22 120.9(3) . .
C19 N4 C23 120.4(3) . .
C22 N4 C23 118.3(3) . .
N4 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N4 C23 H23A 109.5 . .
N4 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N4 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Cd1 O1 H11 117(3) . .
Cd1 O1 H10 119(3) . .
H11 O1 H10 111(5) . .
Cd1 O2 H21 110(4) . .
Cd1 O2 H20 153(4) . .
H21 O2 H20 96(5) . .
O11 N10 O10 119.1(3) . .
O11 N10 O12 120.7(3) . .
O10 N10 O12 120.2(3) . .
N10 O10 Cd1 97.2(2) . .
N10 O11 Cd1 93.9(2) . .
O21 N20 O20 121.1(3) . .
O21 N20 O22 119.7(3) . .
O20 N20 O22 119.1(3) . .
N20 O20 Cd1 124.3(2) . .
H101 O100 H100 101(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.255(3) 2_545
Cd1 N1 2.264(3) .
Cd1 O2 2.294(3) .
Cd1 O1 2.328(3) .
Cd1 O20 2.446(3) .
Cd1 O10 2.514(3) .
Cd1 O11 2.588(3) .
N1 C5 1.332(5) .
N1 C1 1.333(4) .
N2 C6 1.335(4) .
N2 C10 1.338(5) .
N3 C15 1.334(5) .
N3 C11 1.339(5) .
N3 Cd1 2.255(3) 2
C1 C2 1.387(5) .
C1 H1A 0.9500 .
C2 C3 1.389(5) .
C2 H2A 0.9500 .
C3 C4 1.384(5) .
C3 C6 1.489(5) .
C4 C5 1.373(6) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.395(5) .
C7 C8 1.401(5) .
C7 H7A 0.9500 .
C8 C9 1.398(5) .
C8 C16 1.476(4) .
C9 C10 1.395(5) .
C9 H9A 0.9500 .
C10 C13 1.489(5) .
C11 C12 1.381(5) .
C11 H11A 0.9500 .
C12 C13 1.387(5) .
C12 H12A 0.9500 .
C13 C14 1.393(5) .
C14 C15 1.390(5) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.395(5) .
C16 C21 1.399(5) .
C17 C18 1.382(5) .
C17 H17A 0.9500 .
C18 C19 1.411(5) .
C18 H18A 0.9500 .
C19 N4 1.374(4) .
C19 C20 1.404(5) .
C20 C21 1.381(5) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
N4 C22 1.440(5) .
N4 C23 1.446(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O1 H11 0.837(19) .
O1 H10 0.844(19) .
O2 H21 0.83(2) .
O2 H20 0.85(2) .
N10 O11 1.238(4) .
N10 O10 1.252(4) .
N10 O12 1.253(4) .
N20 O21 1.247(4) .
N20 O20 1.250(4) .
N20 O22 1.252(4) .
O100 H101 0.84(2) .
O100 H100 0.84(2) .
