#------------------------------------------------------------------------------
#$Date: 2017-12-29 11:04:17 +0200 (Fri, 29 Dec 2017) $
#$Revision: 204582 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548558.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_1548558
loop_
_publ_author_name
'Marina Barsukova'
'Tatiana Goncharova'
'Denis Samsonenko'
'Danil Dybtsev'
'Andrei Potapov'
_publ_section_title
;
 Synthesis, Crystal Structure, and Luminescent Properties of New Zinc(II)
 and Cadmium(II) Metal-Organic Frameworks Based on Flexible
 Bis(imidazol-1-yl)alkane Ligands
;
_journal_name_full               Crystals
_journal_page_first              132
_journal_paper_doi               10.3390/cryst6100132
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C21 H26 Cd N4 O5'
_chemical_formula_weight         526.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                107.371(8)
_cell_angle_beta                 91.269(8)
_cell_angle_gamma                116.622(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2444(10)
_cell_length_b                   10.0116(8)
_cell_length_c                   14.4659(13)
_cell_measurement_reflns_used    5826
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.3120
_cell_measurement_theta_min      5.1220
_cell_volume                     1123.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8600
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.359
_diffrn_reflns_theta_min         5.148
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.124
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0944P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4272
_reflns_number_total             4465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           DSMSAB
_cod_database_code               1548558
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.132
_shelx_estimated_absorpt_t_max   0.641
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.82342(3) 0.43751(2) 0.10566(2) 0.01700(12) Uani 1 1 d . . . . .
O11 O 0.8214(3) 0.3351(3) 0.23614(19) 0.0229(6) Uani 1 1 d . . . . .
O12 O 0.9888(4) 0.5917(3) 0.2714(2) 0.0270(6) Uani 1 1 d . . . . .
C11 C 0.9220(5) 0.4711(4) 0.2964(3) 0.0202(7) Uani 1 1 d . . . . .
C12 C 0.9618(4) 0.4865(4) 0.4024(3) 0.0179(7) Uani 1 1 d . . . . .
C13 C 0.9005(5) 0.3518(5) 0.4295(3) 0.0214(7) Uani 1 1 d . . . . .
H13 H 0.8321 0.2501 0.3812 0.026 Uiso 1 1 calc R U . . .
C14 C 1.0623(5) 0.6362(5) 0.4739(3) 0.0219(7) Uani 1 1 d . . . . .
H14 H 1.1048 0.7292 0.4564 0.026 Uiso 1 1 calc R U . . .
O21 O 1.0434(4) 0.4021(3) 0.0619(2) 0.0233(6) Uani 1 1 d . . . . .
O22 O 1.1088(3) 0.3317(3) -0.0862(2) 0.0248(6) Uani 1 1 d . . . . .
C21 C 1.0625(5) 0.3070(4) -0.0082(3) 0.0201(7) Uani 1 1 d . . . . .
C22 C 1.0299(4) 0.1469(4) -0.0046(3) 0.0188(7) Uani 1 1 d . . . . .
C23 C 0.9662(5) 0.1022(5) 0.0740(3) 0.0236(8) Uani 1 1 d . . . . .
H23 H 0.9436 0.1721 0.1248 0.028 Uiso 1 1 calc R U . . .
C24 C 1.0643(5) 0.0447(5) -0.0782(3) 0.0244(8) Uani 1 1 d . . . . .
H24 H 1.1088 0.0756 -0.1315 0.029 Uiso 1 1 calc R U . . .
N11 N 0.5935(5) 0.4520(4) 0.1583(3) 0.0259(7) Uani 1 1 d . . . . .
N12 N 0.3760(4) 0.4047(5) 0.2291(3) 0.0330(8) Uani 1 1 d . . . . .
C101 C 0.4993(5) 0.3716(5) 0.2099(3) 0.0283(8) Uani 1 1 d . . . . .
H101 H 0.5169 0.2982 0.2313 0.034 Uiso 1 1 calc R U . . .
C102 C 0.5257(6) 0.5435(6) 0.1427(3) 0.0369(10) Uani 1 1 d . . . . .
H102 H 0.5662 0.6146 0.1070 0.044 Uiso 1 1 calc R U . . .
C103 C 0.3918(6) 0.5154(6) 0.1867(4) 0.0381(10) Uani 1 1 d . . . . .
H103 H 0.3228 0.5630 0.1880 0.046 Uiso 1 1 calc R U . . .
C104 C 0.2581(6) 0.3482(7) 0.2919(4) 0.0438(12) Uani 1 1 d . . . . .
H10A H 0.2330 0.2384 0.2853 0.053 Uiso 1 1 calc R U . . .
H10B H 0.1544 0.3455 0.2697 0.053 Uiso 1 1 calc R U . . .
C105 C 0.3243(7) 0.4547(8) 0.3996(4) 0.0473(13) Uani 1 1 d . . . . .
H10C H 0.2352 0.4215 0.4378 0.057 Uiso 1 1 calc R U . . .
H10D H 0.3571 0.5658 0.4050 0.057 Uiso 1 1 calc R U . . .
C106 C 0.4717(6) 0.4495(7) 0.4450(4) 0.0429(12) Uani 1 1 d . . . . .
H10E H 0.5639 0.4893 0.4098 0.051 Uiso 1 1 calc R U . . .
H10F H 0.4415 0.3379 0.4367 0.051 Uiso 1 1 calc R U . . .
C201 C 0.7009(5) 0.1901(5) -0.1202(3) 0.0257(8) Uani 1 1 d . . . . .
H201 H 0.8091 0.2375 -0.1336 0.031 Uiso 1 1 calc R U . . .
N21 N 0.6596(4) 0.2383(4) -0.0339(2) 0.0227(7) Uani 1 1 d . . . . .
N22 N 0.5713(4) 0.0666(4) -0.1857(2) 0.0249(7) Uani 1 1 d . . . . .
C202 C 0.4935(5) 0.1390(5) -0.0465(3) 0.0286(8) Uani 1 1 d . . . . .
H202 H 0.4281 0.1439 0.0028 0.034 Uiso 1 1 calc R U . . .
C203 C 0.4368(5) 0.0326(5) -0.1404(3) 0.0297(9) Uani 1 1 d . . . . .
H203 H 0.3268 -0.0483 -0.1686 0.036 Uiso 1 1 calc R U . . .
C204 C 0.5693(6) -0.0137(5) -0.2886(3) 0.0299(9) Uani 1 1 d . . . . .
H20A H 0.4837 -0.1266 -0.3093 0.036 Uiso 1 1 calc R U . . .
H20B H 0.6770 -0.0110 -0.2947 0.036 Uiso 1 1 calc R U . . .
C205 C 0.5354(6) 0.0623(5) -0.3566(3) 0.0299(9) Uani 1 1 d . . . . .
H20C H 0.6255 0.1727 -0.3398 0.036 Uiso 1 1 calc R U . . .
H20D H 0.4315 0.0667 -0.3475 0.036 Uiso 1 1 calc R U . . .
C206 C 0.5216(6) -0.0330(5) -0.4642(3) 0.0312(9) Uani 1 1 d . . . . .
H20E H 0.6277 -0.0324 -0.4735 0.037 Uiso 1 1 calc R U . . .
H20F H 0.4362 -0.1449 -0.4792 0.037 Uiso 1 1 calc R U . . .
O1 O 0.9423(5) 0.0890(5) -0.3506(4) 0.0609(11) Uani 1 1 d . . . . .
H1 H 0.9587 0.1734 -0.3063 0.091 Uiso 1 1 calc R U . . .
C1 C 1.0918(10) 0.0874(10) -0.3592(7) 0.077(2) Uani 1 1 d . . . . .
H1A H 1.1446 0.1413 -0.4050 0.116 Uiso 1 1 calc R U . . .
H1B H 1.0717 -0.0230 -0.3842 0.116 Uiso 1 1 calc R U . . .
H1C H 1.1640 0.1427 -0.2945 0.116 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O11 Cd1 O12 54.22(9) . . yes
O11 Cd1 C11 27.25(10) . . ?
O12 Cd1 C11 27.02(11) . . ?
O21 Cd1 O11 90.18(10) . . yes
O21 Cd1 O12 86.53(10) . . yes
O21 Cd1 C11 89.37(11) . . ?
O21 Cd1 N11 173.57(11) . . yes
O22 Cd1 O11 139.13(10) 2_765 . yes
O22 Cd1 O12 86.97(10) 2_765 . yes
O22 Cd1 C11 112.83(11) 2_765 . ?
O22 Cd1 O21 100.73(10) 2_765 . yes
O22 Cd1 N11 85.42(12) 2_765 . yes
O22 Cd1 N21 108.86(11) 2_765 . yes
N11 Cd1 O11 83.89(11) . . yes
N11 Cd1 O12 91.99(12) . . yes
N11 Cd1 C11 86.49(12) . . ?
N21 Cd1 O11 110.33(11) . . yes
N21 Cd1 O12 164.17(12) . . yes
N21 Cd1 C11 137.57(12) . . ?
N21 Cd1 O21 90.41(11) . . yes
N21 Cd1 N11 89.32(13) . . yes
C11 O11 Cd1 92.5(2) . . ?
C11 O12 Cd1 90.6(2) . . ?
O11 C11 Cd1 60.28(18) . . ?
O11 C11 C12 117.9(3) . . ?
O12 C11 Cd1 62.41(19) . . ?
O12 C11 O11 122.5(3) . . ?
O12 C11 C12 119.6(3) . . ?
C12 C11 Cd1 175.3(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 C14 119.3(3) . . ?
C14 C12 C11 120.4(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(4) 2_766 . ?
C14 C13 H13 119.5 2_766 . ?
C12 C14 H14 120.1 . . ?
C13 C14 C12 119.8(4) 2_766 . ?
C13 C14 H14 120.1 2_766 . ?
C21 O21 Cd1 134.5(3) . . ?
C21 O22 Cd1 121.3(2) . 2_765 ?
O21 C21 O22 125.5(3) . . ?
O21 C21 C22 120.0(3) . . ?
O22 C21 C22 114.5(3) . . ?
C23 C22 C21 119.3(3) . . ?
C24 C22 C21 120.8(3) . . ?
C24 C22 C23 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) 2_755 . ?
C24 C23 H23 120.1 2_755 . ?
C22 C24 H24 119.8 . . ?
C23 C24 C22 120.3(4) 2_755 . ?
C23 C24 H24 119.8 2_755 . ?
C101 N11 Cd1 126.0(3) . . ?
C101 N11 C102 105.3(4) . . ?
C102 N11 Cd1 128.6(3) . . ?
C101 N12 C103 106.7(4) . . ?
C101 N12 C104 126.7(4) . . ?
C103 N12 C104 126.2(4) . . ?
N11 C101 N12 112.4(4) . . ?
N11 C101 H101 123.8 . . ?
N12 C101 H101 123.8 . . ?
N11 C102 H102 125.5 . . ?
C103 C102 N11 109.1(4) . . ?
C103 C102 H102 125.5 . . ?
N12 C103 H103 126.7 . . ?
C102 C103 N12 106.5(4) . . ?
C102 C103 H103 126.7 . . ?
N12 C104 H10A 109.3 . . ?
N12 C104 H10B 109.3 . . ?
N12 C104 C105 111.7(4) . . ?
H10A C104 H10B 107.9 . . ?
C105 C104 H10A 109.3 . . ?
C105 C104 H10B 109.3 . . ?
C104 C105 H10C 108.9 . . ?
C104 C105 H10D 108.9 . . ?
C104 C105 C106 113.4(4) . . ?
H10C C105 H10D 107.7 . . ?
C106 C105 H10C 108.9 . . ?
C106 C105 H10D 108.9 . . ?
C105 C106 C106 111.8(5) . 2_666 ?
C105 C106 H10E 109.3 . . ?
C105 C106 H10F 109.3 . . ?
C106 C106 H10E 109.3 2_666 . ?
C106 C106 H10F 109.3 2_666 . ?
H10E C106 H10F 107.9 . . ?
N21 C201 H201 124.2 . . ?
N21 C201 N22 111.6(4) . . ?
N22 C201 H201 124.2 . . ?
C201 N21 Cd1 128.3(3) . . ?
C201 N21 C202 105.2(3) . . ?
C202 N21 Cd1 126.5(3) . . ?
C201 N22 C203 107.6(3) . . ?
C201 N22 C204 126.8(4) . . ?
C203 N22 C204 125.6(4) . . ?
N21 C202 H202 125.1 . . ?
C203 C202 N21 109.9(4) . . ?
C203 C202 H202 125.1 . . ?
N22 C203 H203 127.1 . . ?
C202 C203 N22 105.8(4) . . ?
C202 C203 H203 127.1 . . ?
N22 C204 H20A 109.1 . . ?
N22 C204 H20B 109.1 . . ?
N22 C204 C205 112.4(3) . . ?
H20A C204 H20B 107.9 . . ?
C205 C204 H20A 109.1 . . ?
C205 C204 H20B 109.1 . . ?
C204 C205 H20C 109.5 . . ?
C204 C205 H20D 109.5 . . ?
C204 C205 C206 110.5(4) . . ?
H20C C205 H20D 108.1 . . ?
C206 C205 H20C 109.5 . . ?
C206 C205 H20D 109.5 . . ?
C205 C206 H20E 109.1 . . ?
C205 C206 H20F 109.1 . . ?
C206 C206 C205 112.6(5) 2_654 . ?
C206 C206 H20E 109.1 2_654 . ?
C206 C206 H20F 109.1 2_654 . ?
H20E C206 H20F 107.8 . . ?
C1 O1 H1 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 O11 2.399(3) . yes
Cd1 O12 2.446(3) . yes
Cd1 C11 2.759(4) . ?
Cd1 O21 2.287(3) . yes
Cd1 O22 2.216(3) 2_765 yes
Cd1 N11 2.324(4) . yes
Cd1 N21 2.259(3) . yes
O11 C11 1.265(5) . ?
O12 C11 1.254(5) . ?
C11 C12 1.514(5) . ?
C12 C13 1.391(5) . ?
C12 C14 1.401(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) 2_766 ?
C14 C13 1.388(5) 2_766 ?
C14 H14 0.9500 . ?
O21 C21 1.244(5) . ?
O22 Cd1 2.216(3) 2_765 ?
O22 C21 1.269(5) . ?
C21 C22 1.510(5) . ?
C22 C23 1.393(5) . ?
C22 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(5) 2_755 ?
C24 C23 1.389(5) 2_755 ?
C24 H24 0.9500 . ?
N11 C101 1.313(6) . ?
N11 C102 1.384(6) . ?
N12 C101 1.336(5) . ?
N12 C103 1.374(7) . ?
N12 C104 1.460(6) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C102 C103 1.358(7) . ?
C103 H103 0.9500 . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C104 C105 1.523(7) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C105 C106 1.528(7) . ?
C106 C106 1.534(9) 2_666 ?
C106 H10E 0.9900 . ?
C106 H10F 0.9900 . ?
C201 H201 0.9500 . ?
C201 N21 1.327(5) . ?
C201 N22 1.336(5) . ?
N21 C202 1.375(5) . ?
N22 C203 1.372(5) . ?
N22 C204 1.460(5) . ?
C202 H202 0.9500 . ?
C202 C203 1.363(6) . ?
C203 H203 0.9500 . ?
C204 H20A 0.9900 . ?
C204 H20B 0.9900 . ?
C204 C205 1.514(6) . ?
C205 H20C 0.9900 . ?
C205 H20D 0.9900 . ?
C205 C206 1.532(6) . ?
C206 C206 1.515(9) 2_654 ?
C206 H20E 0.9900 . ?
C206 H20F 0.9900 . ?
O1 H1 0.8400 . ?
O1 C1 1.397(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
