#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:01:18 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/98/7229868.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_7229868
loop_
_publ_author_name
'Chisca, Diana'
'Croitor, Lilia'
'Petuhov, Oleg'
'Kulikova, Olga V.'
'Volodina, Galina F.'
'Coropceanu, Eduard B.'
'Masunov, Artëm E.'
'Fonari, Marina S.'
_publ_section_title
;
 Tuning structures and emissive properties in a series of Zn(ii) and
 Cd(ii) coordination polymers containing dicarboxylic acids and
 nicotinamide pillars
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              432
_journal_paper_doi               10.1039/C7CE01988B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C12 H17 Cd N3 O7'
_chemical_formula_sum            'C12 H17 Cd N3 O7'
_chemical_formula_weight         427.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-06 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.0771(15)
_cell_length_b                   7.1271(4)
_cell_length_c                   7.6076(4)
_cell_measurement_reflns_used    965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.8230
_cell_measurement_theta_min      3.4640
_cell_volume                     1685.00(15)
_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_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS98 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3679
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.487
_diffrn_reflns_theta_min         2.981
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90394
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.71(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         2472
_refine_ls_number_restraints     368
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0092P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1668
_reflns_number_total             2472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01988b2.cif
_cod_data_source_block           Comp_8CL_3312
_cod_depositor_comments
'Adding full bibliography for 7229861--7229872.cif.'
_cod_database_code               7229868
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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_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 0.22083(2) 0.04600(8) 0.5925(10) 0.0367(2) Uani 1 1 d . . . . .
O1 O 0.1874(6) -0.099(3) 0.811(2) 0.042(4) Uani 1 1 d . U . . .
O2 O 0.1870(7) -0.097(4) 0.356(2) 0.051(5) Uani 1 1 d . . . . .
O3 O 0.2589(7) 0.222(3) 0.401(2) 0.053(6) Uani 1 1 d . . . . .
O4 O 0.2577(7) 0.225(3) 0.789(2) 0.048(5) Uani 1 1 d . U . . .
O5 O 0.2775(2) -0.1744(8) 0.586(3) 0.045(2) Uani 1 1 d D . . . .
H2O5 H 0.268(4) -0.249(10) 0.671(9) 0.067 Uiso 1 1 d D U . . .
H1O5 H 0.291(3) -0.080(8) 0.630(11) 0.067 Uiso 1 1 d D U . . .
C1 C 0.2033(8) -0.203(4) 0.922(4) 0.032(4) Uani 1 1 d . U . . .
C2 C 0.1806(3) -0.2530(10) 1.090(6) 0.035(2) Uani 1 1 d . U . . .
H2A H 0.1535 -0.1851 1.0964 0.042 Uiso 1 1 calc R U . . .
H2B H 0.1741 -0.3861 1.0905 0.042 Uiso 1 1 calc R U . . .
C3 C 0.2915(9) 0.296(4) 0.757(3) 0.034(5) Uani 1 1 d . U . . .
N1 N 0.1627(5) 0.252(4) 0.610(3) 0.039(3) Uani 0.584(12) 1 d DG U P A 1
C4 C 0.1255(6) 0.175(3) 0.640(3) 0.043(3) Uani 0.584(12) 1 d DG U P A 1
H4 H 0.1237 0.0451 0.6292 0.051 Uiso 0.584(12) 1 calc R U P A 1
C5 C 0.0885(5) 0.270(2) 0.686(2) 0.045(3) Uani 0.584(12) 1 d DG U P A 1
C6 C 0.0898(6) 0.463(2) 0.668(3) 0.049(4) Uani 0.584(12) 1 d DG U P A 1
H6 H 0.0674 0.5369 0.7102 0.059 Uiso 0.584(12) 1 calc R U P A 1
C7 C 0.1268(7) 0.547(3) 0.582(4) 0.047(4) Uani 0.584(12) 1 d DG U P A 1
H7 H 0.1259 0.6668 0.5332 0.056 Uiso 0.584(12) 1 calc R U P A 1
C8 C 0.1629(6) 0.439(4) 0.579(3) 0.043(4) Uani 0.584(12) 1 d DG U P A 1
H8 H 0.1890 0.4966 0.5544 0.052 Uiso 0.584(12) 1 calc R U P A 1
C9 C 0.0483(6) 0.156(3) 0.728(4) 0.057(5) Uani 0.584(12) 1 d DG U P A 1
N2 N 0.0129(6) 0.248(3) 0.768(4) 0.068(7) Uani 0.584(12) 1 d DG U P A 1
H2C H -0.0099 0.1869 0.7972 0.082 Uiso 0.584(12) 1 calc R U P A 1
H2D H 0.0125 0.3684 0.7652 0.082 Uiso 0.584(12) 1 calc R U P A 1
O1M O 0.0519(8) -0.018(3) 0.729(4) 0.073(8) Uani 0.584(12) 1 d D U P A 1
C1P C 0.0448(9) 0.358(4) 0.213(5) 0.094(7) Uani 0.584(12) 1 d D U P A 1
H1P H 0.0604 0.4697 0.2089 0.113 Uiso 0.584(12) 1 calc R U P A 1
C2P C 0.1130(8) 0.260(4) 0.153(5) 0.106(11) Uani 0.584(12) 1 d D U P A 1
H2P1 H 0.1340 0.2080 0.2319 0.159 Uiso 0.584(12) 1 calc R U P A 1
H2P2 H 0.1126 0.3938 0.1644 0.159 Uiso 0.584(12) 1 calc R U P A 1
H2P3 H 0.1201 0.2261 0.0345 0.159 Uiso 0.584(12) 1 calc R U P A 1
C3P C 0.0627(8) 0.005(3) 0.227(4) 0.087(7) Uani 0.584(12) 1 d D U P A 1
H3P1 H 0.0703 -0.0642 0.1238 0.130 Uiso 0.584(12) 1 calc R U P A 1
H3P2 H 0.0331 -0.0179 0.2560 0.130 Uiso 0.584(12) 1 calc R U P A 1
H3P3 H 0.0806 -0.0341 0.3235 0.130 Uiso 0.584(12) 1 calc R U P A 1
N1P N 0.0682(7) 0.181(3) 0.199(4) 0.084(5) Uani 0.584(12) 1 d D U P A 1
O1P O 0.0101(8) 0.366(5) 0.228(4) 0.120(9) Uani 0.584(12) 1 d D U P A 1
N1A N 0.1617(9) 0.251(5) 0.579(7) 0.039(3) Uani 0.416(12) 1 d D U P A 2
C4A C 0.1256(10) 0.174(5) 0.521(5) 0.042(4) Uani 0.416(12) 1 d D U P A 2
H4A H 0.1266 0.0530 0.4766 0.051 Uiso 0.416(12) 1 calc R U P A 2
C5A C 0.0862(9) 0.267(4) 0.524(4) 0.046(3) Uani 0.416(12) 1 d D U P A 2
C6A C 0.0851(9) 0.458(4) 0.564(5) 0.049(4) Uani 0.416(12) 1 d D U P A 2
H6A H 0.0610 0.5314 0.5424 0.059 Uiso 0.416(12) 1 calc R U P A 2
C7A C 0.1240(12) 0.535(5) 0.642(5) 0.046(4) Uani 0.416(12) 1 d D U P A 2
H7A H 0.1237 0.6503 0.6992 0.055 Uiso 0.416(12) 1 calc R U P A 2
C8A C 0.1605(11) 0.433(6) 0.630(5) 0.043(4) Uani 0.416(12) 1 d D U P A 2
H8A H 0.1864 0.4913 0.6574 0.052 Uiso 0.416(12) 1 calc R U P A 2
C9A C 0.0491(11) 0.160(5) 0.439(6) 0.068(5) Uani 0.416(12) 1 d D U P A 2
N2A N 0.0133(11) 0.250(6) 0.404(7) 0.086(9) Uani 0.416(12) 1 d D U P A 2
H2A1 H -0.0074 0.1933 0.3512 0.104 Uiso 0.416(12) 1 calc R U P A 2
H2A2 H 0.0104 0.3656 0.4346 0.104 Uiso 0.416(12) 1 calc R U P A 2
O1A O 0.0551(12) -0.007(5) 0.398(6) 0.073(8) Uani 0.416(12) 1 d D U P A 2
C1S C 0.0294(10) 0.233(5) 0.933(5) 0.076(6) Uani 0.416(12) 1 d D U P A 2
H1S H 0.0180 0.1125 0.9375 0.091 Uiso 0.416(12) 1 calc R U P A 2
C2S C 0.0731(12) 0.469(4) 1.027(6) 0.144(14) Uani 0.416(12) 1 d D U P A 2
H2S1 H 0.0446 0.5165 1.0081 0.216 Uiso 0.416(12) 1 calc R U P A 2
H2S2 H 0.0927 0.5298 0.9484 0.216 Uiso 0.416(12) 1 calc R U P A 2
H2S3 H 0.0816 0.4935 1.1465 0.216 Uiso 0.416(12) 1 calc R U P A 2
C3S C 0.1097(13) 0.171(6) 1.005(8) 0.133(15) Uani 0.416(12) 1 d D U P A 2
H3S1 H 0.1051 0.0395 0.9866 0.199 Uiso 0.416(12) 1 calc R U P A 2
H3S2 H 0.1218 0.1906 1.1197 0.199 Uiso 0.416(12) 1 calc R U P A 2
H3S3 H 0.1291 0.2183 0.9174 0.199 Uiso 0.416(12) 1 calc R U P A 2
N1S N 0.0737(10) 0.258(5) 0.994(6) 0.092(8) Uani 0.416(12) 1 d D U P A 2
O1S O 0.0087(11) 0.344(6) 0.884(5) 0.089(9) Uani 0.416(12) 1 d D U P A 2
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
O3 Cd1 O1 171.5(9) . .
O3 Cd1 O4 81.3(2) . .
O1 Cd1 O4 90.3(8) . .
O3 Cd1 O2 89.0(8) . .
O1 Cd1 O2 99.4(2) . .
O4 Cd1 O2 169.9(9) . .
O3 Cd1 N1A 92.1(13) . .
O1 Cd1 N1A 87.4(13) . .
O4 Cd1 N1A 94.2(13) . .
O2 Cd1 N1A 83.4(14) . .
O3 Cd1 O5 88.0(7) . .
O1 Cd1 O5 93.2(7) . .
O4 Cd1 O5 90.6(7) . .
O2 Cd1 O5 91.7(7) . .
N1A Cd1 O5 175.1(13) . .
O3 Cd1 N1 95.3(8) . .
O1 Cd1 N1 83.5(8) . .
O4 Cd1 N1 90.0(9) . .
O2 Cd1 N1 88.2(9) . .
O5 Cd1 N1 176.7(7) . .
C1 O1 Cd1 127.5(17) . .
C3 O2 Cd1 119.3(18) 4_544 .
C1 O3 Cd1 128.4(18) 4_554 .
C3 O4 Cd1 123(2) . .
O1 C1 O3 122(3) . 4_545
O1 C1 C2 123(2) . .
O3 C1 C2 116(2) 4_545 .
C3 C2 C1 111.9(7) 4_545 .
O4 C3 O2 127(3) . 4
O4 C3 C2 124(2) . 4_554
O2 C3 C2 109(2) 4 4_554
C4 N1 C8 117.0 . .
C4 N1 Cd1 115.4(10) . .
C8 N1 Cd1 127.4(10) . .
N1 C4 C5 125.0 . .
C6 C5 C4 116.2 . .
C6 C5 C9 125.1 . .
C4 C5 C9 118.2 . .
C5 C6 C7 118.7 . .
C8 C7 C6 115.1 . .
N1 C8 C7 123.5 . .
O1M C9 N2 124.5(12) . .
O1M C9 C5 117.3(12) . .
N2 C9 C5 118.1 . .
O1P C1P N1P 123(3) . .
C3P N1P C1P 140(2) . .
C3P N1P C2P 121(2) . .
C1P N1P C2P 99(2) . .
C4A N1A C8A 117.8(17) . .
C4A N1A Cd1 115.0(19) . .
C8A N1A Cd1 127(2) . .
N1A C4A C5A 123.0(18) . .
C6A C5A C4A 119.2(18) . .
C6A C5A C9A 124.3(19) . .
C4A C5A C9A 114.7(18) . .
C5A C6A C7A 116.0(18) . .
C8A C7A C6A 117.8(19) . .
N1A C8A C7A 123.9(19) . .
O1A C9A N2A 123(3) . .
O1A C9A C5A 118(2) . .
N2A C9A C5A 119(2) . .
O1S C1S N1S 125(4) . .
C3S N1S C1S 141(4) . .
C3S N1S C2S 118(3) . .
C1S N1S C2S 99(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.26(2) .
Cd1 O1 2.22(2) .
Cd1 O4 2.27(2) .
Cd1 O2 2.32(2) .
Cd1 N1A 2.35(3) .
Cd1 O5 2.361(7) .
Cd1 N1 2.334(19) .
O1 C1 1.23(3) .
O2 C3 1.27(3) 4_544
O3 C1 1.30(3) 4_554
O4 C3 1.19(4) .
C1 O3 1.30(3) 4_545
C1 C2 1.50(4) .
C2 C3 1.57(4) 4_545
C3 O2 1.27(3) 4
C3 C2 1.57(4) 4_554
N1 C4 1.2994 .
N1 C8 1.3511 .
C4 C5 1.3824 .
C5 C6 1.3781 .
C5 C9 1.5247 .
C6 C7 1.4534 .
C7 C8 1.3620 .
C9 O1M 1.244(15) .
C9 N2 1.3157 .
C1P O1P 1.09(3) .
C1P N1P 1.46(2) .
C2P N1P 1.54(3) .
C3P N1P 1.28(2) .
N1A C4A 1.32(2) .
N1A C8A 1.355(19) .
C4A C5A 1.395(19) .
C5A C6A 1.390(18) .
C5A C9A 1.53(2) .
C6A C7A 1.45(2) .
C7A C8A 1.351(19) .
C9A O1A 1.24(2) .
C9A N2A 1.31(2) .
C1S O1S 1.09(3) .
C1S N1S 1.46(3) .
C2S N1S 1.52(3) .
C3S N1S 1.28(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H2O5 O3 0.89(3) 1.95(6) 2.75(3) 149(8) 4_545
C2 H2B O5 0.97 2.55 3.274(9) 131.8 4_545
N2 H2D O1P 0.86 2.04 2.86(4) 159.4 2_565
C3P H3P2 N2 0.96 2.17 2.98(4) 140.1 2_554
C4A H4A O2 0.93 2.34 2.99(4) 126.3 .
N2A H2A2 O1S 0.86 2.18 2.97(6) 152.4 2_564
C1S H1S O1A 0.93 2.41 3.09(5) 130.0 2
C2S H2S1 N2A 0.96 2.57 3.48(6) 156.9 2_565
C2S H2S1 O1S 0.96 1.91 2.44(5) 112.8 .
