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#$Date: 2019-11-17 09:01:18 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/98/7229871.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_7229871
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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.263(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2332(3)
_cell_length_b                   29.3496(10)
_cell_length_c                   7.6871(3)
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5800
_cell_measurement_theta_min      3.5080
_cell_volume                     1627.39(11)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0243
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5522
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.908
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86812
_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    1.746
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²+0.6135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2526
_reflns_number_total             3021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01988b2.cif
_cod_data_source_block           Comp6CL_3179
_cod_depositor_comments
'Adding full bibliography for 7229861--7229872.cif.'
_cod_original_cell_volume        1627.38(10)
_cod_database_code               7229871
_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+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.20201(4) 0.22023(2) 0.82377(3) 0.03120(10) Uani 1 1 d . .
N1 N 0.4198(4) 0.16151(10) 0.8659(4) 0.0341(7) Uani 1 1 d . .
N2 N 0.7918(5) 0.02491(14) 1.0881(6) 0.0674(12) Uani 1 1 d D .
H1N2 H 0.692(5) 0.0252(15) 1.144(6) 0.101 Uiso 1 1 d D U
H2N2 H 0.856(6) 0.0000(11) 1.093(7) 0.101 Uiso 1 1 d D U
O1 O 0.9585(4) 0.05499(10) 0.8831(5) 0.0700(10) Uani 1 1 d . .
O2 O 0.3838(4) 0.26216(9) 1.0169(3) 0.0471(7) Uani 1 1 d . .
O3 O 0.3780(4) 0.25675(8) 0.6313(3) 0.0395(6) Uani 1 1 d . .
O4 O 0.0728(4) 0.18935(8) 1.0603(3) 0.0438(7) Uani 1 1 d . .
O5 O 0.0697(3) 0.18079(8) 0.5956(3) 0.0407(6) Uani 1 1 d . .
O6 O -0.0123(4) 0.27981(9) 0.8288(3) 0.0420(7) Uani 1 1 d D .
H1O6 H -0.065(5) 0.2720(13) 0.921(3) 0.063 Uiso 1 1 d D U
H2O6 H -0.069(5) 0.2706(13) 0.732(3) 0.063 Uiso 1 1 d D U
C1 C 0.4600(5) 0.29958(13) 0.9881(4) 0.0317(8) Uani 1 1 d . .
C2 C 0.4137(5) 0.32312(12) 0.8132(4) 0.0322(8) Uani 1 1 d . .
H2A H 0.4821 0.3515 0.8112 0.039 Uiso 1 1 calc R U
H2B H 0.2826 0.3305 0.8026 0.039 Uiso 1 1 calc R U
C3 C 0.4593(5) 0.29422(13) 0.6565(4) 0.0314(8) Uani 1 1 d . .
C4 C 0.5967(5) 0.16597(13) 0.8288(5) 0.0395(9) Uani 1 1 d . .
H4 H 0.6333 0.1933 0.7804 0.047 Uiso 1 1 calc R U
C5 C 0.7274(5) 0.13216(13) 0.8588(5) 0.0428(10) Uani 1 1 d . .
H5 H 0.8485 0.1367 0.8297 0.051 Uiso 1 1 calc R U
C6 C 0.6775(5) 0.09192(13) 0.9317(5) 0.0370(9) Uani 1 1 d . .
C7 C 0.4935(5) 0.08651(13) 0.9666(6) 0.0478(11) Uani 1 1 d . .
H7 H 0.4530 0.0593 1.0128 0.057 Uiso 1 1 calc R U
C8 C 0.3725(5) 0.12169(13) 0.9322(6) 0.0461(11) Uani 1 1 d . .
H8 H 0.2496 0.1175 0.9566 0.055 Uiso 1 1 calc R U
C9 C 0.8208(6) 0.05522(14) 0.9674(6) 0.0473(11) Uani 1 1 d . .
O1S O 0.4740(6) 0.01019(14) 0.2772(5) 0.1078(15) Uani 1 1 d . .
N1S N 0.3076(6) 0.05970(13) 0.4269(5) 0.0648(11) Uani 1 1 d . .
C1S C 0.4437(11) 0.0941(2) 0.4382(8) 0.138(3) Uani 1 1 d . .
H1S1 H 0.5625 0.0811 0.4204 0.208 Uiso 1 1 calc R U
H1S2 H 0.4474 0.1080 0.5514 0.208 Uiso 1 1 calc R U
H1S3 H 0.4138 0.1168 0.3504 0.208 Uiso 1 1 calc R U
C2S C 0.1442(9) 0.0647(2) 0.5241(8) 0.115(2) Uani 1 1 d . .
H2S1 H 0.0400 0.0506 0.4607 0.173 Uiso 1 1 calc R U
H2S2 H 0.1190 0.0965 0.5398 0.173 Uiso 1 1 calc R U
H2S3 H 0.1656 0.0504 0.6360 0.173 Uiso 1 1 calc R U
C3S C 0.3389(8) 0.02055(18) 0.3534(7) 0.0763(16) Uani 1 1 d . .
H3S H 0.2482 -0.0017 0.3602 0.092 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 0.0033 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
O5 Cd1 O2 168.09(10) .
O5 Cd1 O3 87.82(9) .
O2 Cd1 O3 81.12(9) .
O5 Cd1 O4 103.87(10) .
O2 Cd1 O4 86.92(10) .
O3 Cd1 O4 167.73(9) .
O5 Cd1 O6 98.80(9) .
O2 Cd1 O6 86.36(10) .
O3 Cd1 O6 93.53(9) .
O4 Cd1 O6 88.43(9) .
O5 Cd1 N1 88.40(10) .
O2 Cd1 N1 87.57(10) .
O3 Cd1 N1 91.90(10) .
O4 Cd1 N1 84.79(10) .
O6 Cd1 N1 171.13(10) .
C8 N1 C4 116.4(3) .
C8 N1 Cd1 120.7(2) .
C4 N1 Cd1 122.9(2) .
C1 O2 Cd1 126.8(2) .
C3 O3 Cd1 126.0(2) .
C3 O4 Cd1 130.2(2) 4_566
C1 O5 Cd1 119.5(2) 4_565
O5 C1 O2 123.7(3) 4_666
O5 C1 C2 117.6(3) 4_666
O2 C1 C2 118.7(3) .
C1 C2 C3 113.4(3) .
O4 C3 O3 124.8(3) 4_665
O4 C3 C2 116.4(3) 4_665
O3 C3 C2 118.8(3) .
N1 C4 C5 123.3(4) .
C6 C5 C4 119.5(3) .
C5 C6 C7 117.7(3) .
C5 C6 C9 119.6(3) .
C7 C6 C9 122.7(4) .
C8 C7 C6 119.1(4) .
N1 C8 C7 124.0(4) .
O1 C9 N2 123.2(4) .
O1 C9 C6 118.8(4) .
N2 C9 C6 118.0(4) .
C3S N1S C1S 121.0(5) .
C3S N1S C2S 119.0(5) .
C1S N1S C2S 119.1(5) .
O1S C3S N1S 126.8(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.255(2) .
Cd1 O2 2.271(3) .
Cd1 O3 2.289(2) .
Cd1 O4 2.292(2) .
Cd1 O6 2.339(3) .
Cd1 N1 2.341(3) .
N1 C8 1.330(4) .
N1 C4 1.338(4) .
N2 C9 1.313(5) .
O1 C9 1.229(4) .
O2 C1 1.256(4) .
O3 C3 1.255(4) .
O4 C3 1.242(4) 4_566
O5 C1 1.244(4) 4_565
C1 O5 1.244(4) 4_666
C1 C2 1.526(5) .
C2 C3 1.529(5) .
C3 O4 1.242(4) 4_665
C4 C5 1.378(5) .
C5 C6 1.367(5) .
C6 C7 1.386(5) .
C6 C9 1.506(5) .
C7 C8 1.367(5) .
O1S C3S 1.215(6) .
N1S C3S 1.307(6) .
N1S C1S 1.408(7) .
N1S C2S 1.452(6) .
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
N2 H1N2 O1S 0.867(18) 1.99(2) 2.843(5) 166(4) 1_556
N2 H2N2 O1 0.867(18) 2.096(19) 2.958(4) 173(5) 3_757
O6 H1O6 O3 0.859(18) 1.90(2) 2.732(3) 163(4) 4_566
O6 H2O6 O2 0.864(18) 1.92(2) 2.750(4) 160(4) 4_565
C2 H2B O6 0.97 2.62 3.344(5) 131.6 .
C7 H7 O1S 0.93 2.49 3.285(6) 143.9 1_556
C8 H8 O4 0.93 2.62 3.151(4) 116.8 .
C2S H2S2 O5 0.96 2.54 3.498(6) 176.4 .
C2S H2S3 O1 0.96 2.51 3.171(7) 126.1 1_455
