#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201295.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_7201295
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            'C18 H21 Cd N5 O7'
_chemical_formula_weight         531.81
_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                 109.956(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.649(11)
_cell_length_b                   21.52(2)
_cell_length_c                   8.848(8)
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.70
_cell_volume                     2085(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10475
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0316
_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)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                2874
_reflns_number_total             3668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907606a.txt
_cod_data_source_block           compound5
_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 2.4.1 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      P2(1)/c
_cod_database_code               7201295
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.23610(2) 0.409246(10) 0.72093(3) 0.03140(10) Uani 1 1 d . . .
N1 N 0.3605(2) 0.35421(11) 0.9459(3) 0.0301(6) Uani 1 1 d . . .
N2 N 0.5278(2) 0.34748(12) 1.1949(3) 0.0383(7) Uani 1 1 d . . .
N3 N 0.4548(3) 0.44173(12) 1.0828(4) 0.0541(9) Uani 1 1 d . . .
H3A H 0.4055 0.4642 1.0083 0.065 Uiso 1 1 calc R . .
H3B H 0.5092 0.4591 1.1632 0.065 Uiso 1 1 calc R . .
N4 N 0.1865(2) 0.30387(12) 0.6894(3) 0.0325(6) Uani 1 1 d . . .
N5 N 0.7822(3) 0.18866(16) 1.5737(4) 0.0573(9) Uani 1 1 d . . .
O1 O 0.3752(2) 0.39124(10) 0.5778(3) 0.0507(7) Uani 1 1 d . . .
O2 O 0.3735(2) 0.48302(11) 0.6782(3) 0.0458(6) Uani 1 1 d . . .
O3 O 0.0655(2) 0.42144(12) 0.8354(3) 0.0516(7) Uani 1 1 d . . .
O4 O 0.2079(2) 0.49221(12) 0.8732(3) 0.0557(7) Uani 1 1 d . . .
O5 O 0.1042(2) 0.43820(14) 0.4742(3) 0.0700(9) Uani 1 1 d . . .
H19 H 0.0305 0.4288 0.4269 0.105 Uiso 1 1 d R . .
H20 H 0.1169 0.4719 0.4340 0.105 Uiso 1 1 d R . .
O6 O 0.8651(3) 0.40184(11) 0.3229(3) 0.0639(8) Uani 1 1 d . . .
H21 H 0.8327 0.4321 0.2636 0.096 Uiso 1 1 d R . .
H22 H 0.8631 0.3711 0.2644 0.096 Uiso 1 1 d R . .
O7 O 0.1694(3) 0.55583(16) 0.3882(4) 0.0935(11) Uani 1 1 d . . .
H23 H 0.1205 0.5799 0.3171 0.140 Uiso 1 1 d R . .
H24 H 0.1737 0.5728 0.4774 0.140 Uiso 1 1 d R . .
C1 C 0.4469(3) 0.37991(15) 1.0738(4) 0.0356(8) Uani 1 1 d . . .
C2 C 0.5207(3) 0.28598(14) 1.1843(4) 0.0317(7) Uani 1 1 d . . .
C3 C 0.4332(3) 0.25544(14) 1.0589(4) 0.0336(8) Uani 1 1 d . . .
H3 H 0.4281 0.2123 1.0550 0.040 Uiso 1 1 calc R . .
C4 C 0.3540(3) 0.29203(13) 0.9401(4) 0.0290(7) Uani 1 1 d . . .
C5 C 0.2568(3) 0.26363(14) 0.7983(4) 0.0305(7) Uani 1 1 d . . .
C6 C 0.2391(3) 0.20019(15) 0.7831(4) 0.0414(9) Uani 1 1 d . . .
H6 H 0.2880 0.1734 0.8611 0.050 Uiso 1 1 calc R . .
C7 C 0.1483(3) 0.17735(17) 0.6512(4) 0.0488(10) Uani 1 1 d . . .
H7 H 0.1360 0.1347 0.6376 0.059 Uiso 1 1 calc R . .
C8 C 0.0760(3) 0.21769(17) 0.5396(4) 0.0488(10) Uani 1 1 d . . .
H8 H 0.0136 0.2030 0.4499 0.059 Uiso 1 1 calc R . .
C9 C 0.0972(3) 0.28031(16) 0.5624(4) 0.0445(9) Uani 1 1 d . . .
H9 H 0.0475 0.3076 0.4865 0.053 Uiso 1 1 calc R . .
C10 C 0.7770(3) 0.25055(19) 1.5665(5) 0.0547(11) Uani 1 1 d . . .
H10 H 0.8323 0.2729 1.6496 0.066 Uiso 1 1 calc R . .
C11 C 0.6948(3) 0.28308(17) 1.4438(4) 0.0457(9) Uani 1 1 d . . .
H11 H 0.6947 0.3263 1.4451 0.055 Uiso 1 1 calc R . .
C12 C 0.6121(3) 0.25106(15) 1.3183(4) 0.0354(8) Uani 1 1 d . . .
C13 C 0.6172(3) 0.18734(16) 1.3238(4) 0.0467(9) Uani 1 1 d . . .
H13 H 0.5635 0.1639 1.2416 0.056 Uiso 1 1 calc R . .
C14 C 0.7026(4) 0.15847(18) 1.4521(5) 0.0558(11) Uani 1 1 d . . .
H14 H 0.7045 0.1153 1.4537 0.067 Uiso 1 1 calc R . .
C15 C 0.4115(3) 0.44608(15) 0.5977(4) 0.0359(8) Uani 1 1 d . . .
C16 C 0.5039(4) 0.46684(16) 0.5242(5) 0.0570(11) Uani 1 1 d . . .
H16A H 0.5849 0.4591 0.6008 0.068 Uiso 1 1 calc R . .
H16B H 0.4945 0.4414 0.4302 0.068 Uiso 1 1 calc R . .
C17 C 0.0587(3) 0.51133(18) 0.9939(5) 0.0533(10) Uani 1 1 d . . .
H17A H 0.1181 0.5143 1.1016 0.064 Uiso 1 1 calc R . .
H17B H 0.0459 0.5529 0.9490 0.064 Uiso 1 1 calc R . .
C18 C 0.1128(3) 0.47185(17) 0.8934(4) 0.0397(8) 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'
Cd Cd -0.8075 1.2024 '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
O5 Cd1 O4 99.34(12) . . ?
O5 Cd1 N4 95.31(10) . . ?
O4 Cd1 N4 137.44(10) . . ?
O5 Cd1 N1 165.43(10) . . ?
O4 Cd1 N1 93.68(11) . . ?
N4 Cd1 N1 70.53(9) . . ?
O5 Cd1 O2 86.30(11) . . ?
O4 Cd1 O2 79.36(11) . . ?
N4 Cd1 O2 141.62(9) . . ?
N1 Cd1 O2 102.60(10) . . ?
O5 Cd1 O1 83.95(13) . . ?
O4 Cd1 O1 133.06(9) . . ?
N4 Cd1 O1 87.97(9) . . ?
N1 Cd1 O1 91.94(11) . . ?
O2 Cd1 O1 53.98(9) . . ?
O5 Cd1 O3 89.45(12) . . ?
O4 Cd1 O3 53.40(9) . . ?
N4 Cd1 O3 87.26(9) . . ?
N1 Cd1 O3 93.13(11) . . ?
O2 Cd1 O3 131.13(9) . . ?
O1 Cd1 O3 171.47(8) . . ?
C4 N1 C1 117.2(3) . . ?
C4 N1 Cd1 117.48(19) . . ?
C1 N1 Cd1 125.0(2) . . ?
C2 N2 C1 116.6(3) . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C9 N4 C5 117.7(3) . . ?
C9 N4 Cd1 123.8(2) . . ?
C5 N4 Cd1 118.3(2) . . ?
C14 N5 C10 116.3(3) . . ?
C15 O1 Cd1 91.7(2) . . ?
C15 O2 Cd1 93.1(2) . . ?
C18 O3 Cd1 87.6(2) . . ?
C18 O4 Cd1 96.9(2) . . ?
Cd1 O5 H19 130.4 . . ?
Cd1 O5 H20 118.7 . . ?
H19 O5 H20 107.0 . . ?
H21 O6 H22 108.3 . . ?
H23 O7 H24 103.4 . . ?
N3 C1 N1 118.3(3) . . ?
N3 C1 N2 116.9(3) . . ?
N1 C1 N2 124.8(3) . . ?
N2 C2 C3 122.6(3) . . ?
N2 C2 C12 115.7(3) . . ?
C3 C2 C12 121.6(3) . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
N1 C4 C3 121.7(3) . . ?
N1 C4 C5 117.0(3) . . ?
C3 C4 C5 121.3(3) . . ?
N4 C5 C6 122.2(3) . . ?
N4 C5 C4 115.9(3) . . ?
C6 C5 C4 121.9(3) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.8(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N4 C9 C8 122.8(3) . . ?
N4 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N5 C10 C11 123.8(4) . . ?
N5 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 C2 122.7(3) . . ?
C11 C12 C2 119.9(3) . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N5 C14 C13 123.8(4) . . ?
N5 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
O2 C15 O1 121.1(3) . . ?
O2 C15 C16 120.3(3) . . ?
O1 C15 C16 118.6(3) . . ?
C16 C16 C15 115.4(4) 3_666 . ?
C16 C16 H16A 108.4 3_666 . ?
C15 C16 H16A 108.4 . . ?
C16 C16 H16B 108.4 3_666 . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C17 C17 C18 115.8(4) 3_567 . ?
C17 C17 H17A 108.3 3_567 . ?
C18 C17 H17A 108.3 . . ?
C17 C17 H17B 108.3 3_567 . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
O3 C18 O4 122.1(3) . . ?
O3 C18 C17 121.1(4) . . ?
O4 C18 C17 116.8(3) . . ?
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 O5 2.286(3) . ?
Cd1 O4 2.327(3) . ?
Cd1 N4 2.333(3) . ?
Cd1 N1 2.344(3) . ?
Cd1 O2 2.374(3) . ?
Cd1 O1 2.404(3) . ?
Cd1 O3 2.533(3) . ?
N1 C4 1.340(4) . ?
N1 C1 1.350(4) . ?
N2 C2 1.327(4) . ?
N2 C1 1.354(4) . ?
N3 C1 1.334(4) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C9 1.344(4) . ?
N4 C5 1.345(4) . ?
N5 C14 1.326(5) . ?
N5 C10 1.334(5) . ?
O1 C15 1.246(4) . ?
O2 C15 1.245(4) . ?
O3 C18 1.245(4) . ?
O4 C18 1.259(4) . ?
O5 H19 0.8417 . ?
O5 H20 0.8430 . ?
O6 H21 0.8406 . ?
O6 H22 0.8352 . ?
O7 H23 0.8628 . ?
O7 H24 0.8559 . ?
C2 C3 1.389(4) . ?
C2 C12 1.497(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.503(4) . ?
C5 C6 1.380(4) . ?
C6 C7 1.372(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.369(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(5) . ?
C13 C14 1.376(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.503(5) . ?
C16 C16 1.484(7) 3_666 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C17 1.491(7) 3_567 ?
C17 C18 1.514(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
