#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:01:18 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/98/7229862.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_7229862
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         'C18 H20 Cd N4 O6'
_chemical_formula_sum            'C18 H20 Cd N4 O6'
_chemical_formula_weight         500.78
_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
_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                100.29(3)
_cell_angle_beta                 90.03(2)
_cell_angle_gamma                100.76(2)
_cell_formula_units_Z            2
_cell_length_a                   9.240(2)
_cell_length_b                   9.716(3)
_cell_length_c                   11.092(5)
_cell_measurement_reflns_used    517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.1760
_cell_measurement_theta_min      3.3910
_cell_volume                     962.0(6)
_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 0.989
_diffrn_measured_fraction_theta_max 0.988
_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  0.1038
_diffrn_reflns_av_unetI/netI     0.2486
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5888
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.970
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00264
_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    1.729
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.440
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.2304
_refine_ls_R_factor_gt           0.1235
_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)+(0.1429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2738
_refine_ls_wR_factor_ref         0.3390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1593
_reflns_number_total             3532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01988b2.cif
_cod_data_source_block           Comp_4CL_4179
_cod_depositor_comments
'Adding full bibliography for 7229861--7229872.cif.'
_cod_original_cell_volume        961.9(5)
_cod_database_code               7229862
_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'
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 0.64965(12) 0.68370(12) 0.05983(13) 0.0489(6) Uani 1 1 d . .
O1 O 0.2639(15) 1.1695(14) 0.4282(13) 0.071(4) Uani 1 1 d . .
O2 O 0.8978(13) 0.3180(12) -0.5082(13) 0.059(4) Uani 1 1 d . .
O3 O 0.8462(13) 0.8507(11) 0.1839(13) 0.064(4) Uani 1 1 d . .
O4 O 0.7526(12) 0.9139(10) 0.0305(11) 0.045(3) Uani 1 1 d . .
O5 O 0.5449(13) 1.3636(16) 0.0778(13) 0.080(5) Uani 1 1 d . .
O6 O 0.6900(13) 1.5408(11) 0.1940(12) 0.058(4) Uani 1 1 d . .
N1 N 0.4788(14) 0.7816(14) 0.1958(15) 0.046(4) Uani 1 1 d . .
N2 N 0.1864(16) 0.9938(16) 0.5367(13) 0.058(4) Uani 1 1 d . .
H2A H 0.1467 1.0494 0.5904 0.069 Uiso 1 1 calc R U
H2B H 0.1822 0.9064 0.5435 0.069 Uiso 1 1 calc R U
N3 N 0.7728(12) 0.5730(12) -0.1046(12) 0.031(3) Uani 1 1 d . .
N4 N 1.0970(15) 0.3323(14) -0.3926(14) 0.049(4) Uani 1 1 d . .
H4A H 1.1408 0.2875 -0.4511 0.059 Uiso 1 1 calc R U
H4B H 1.1401 0.3617 -0.3215 0.059 Uiso 1 1 calc R U
C1 C 0.4055(16) 0.8729(15) 0.1553(17) 0.043(3) Uani 1 1 d . U
H1 H 0.4045 0.8768 0.0721 0.051 Uiso 1 1 calc R U
C2 C 0.3321(17) 0.9602(15) 0.2336(17) 0.043(3) Uani 1 1 d . U
H2 H 0.2879 1.0275 0.2054 0.052 Uiso 1 1 calc R U
C3 C 0.3258(17) 0.9456(16) 0.3543(18) 0.047(3) Uani 1 1 d . U
C4 C 0.4032(18) 0.8499(16) 0.3896(18) 0.050(3) Uani 1 1 d . U
H4 H 0.4032 0.8394 0.4713 0.060 Uiso 1 1 calc R U
C5 C 0.4774(18) 0.7725(17) 0.3111(19) 0.049(3) Uani 1 1 d . U
H5 H 0.5294 0.7105 0.3391 0.059 Uiso 1 1 calc R U
C6 C 0.2547(18) 1.0434(17) 0.4424(18) 0.049(3) Uani 1 1 d . U
C7 C 0.8437(16) 0.4706(15) -0.0873(17) 0.043(3) Uani 1 1 d . U
H7 H 0.8472 0.4464 -0.0101 0.052 Uiso 1 1 calc R U
C8 C 0.9145(16) 0.3975(16) -0.1863(17) 0.043(3) Uani 1 1 d . U
H8 H 0.9662 0.3275 -0.1739 0.052 Uiso 1 1 calc R U
C9 C 0.9049(16) 0.4323(16) -0.3004(17) 0.042(2) Uani 1 1 d . U
C10 C 0.8222(17) 0.5339(15) -0.3134(17) 0.045(3) Uani 1 1 d . U
H10 H 0.8050 0.5499 -0.3919 0.054 Uiso 1 1 calc R U
C11 C 0.7644(17) 0.6119(16) -0.2171(17) 0.044(3) Uani 1 1 d . U
H11 H 0.7210 0.6883 -0.2273 0.053 Uiso 1 1 calc R U
C12 C 0.9691(18) 0.3549(16) -0.4112(18) 0.042(3) Uani 1 1 d . U
C13 C 0.8351(19) 0.9434(18) 0.1239(18) 0.047(3) Uani 1 1 d . U
C14 C 0.9218(17) 1.0868(15) 0.1628(16) 0.043(3) Uani 1 1 d . U
H14A H 1.0088 1.0966 0.1139 0.052 Uiso 1 1 calc R U
H14B H 0.9548 1.0966 0.2475 0.052 Uiso 1 1 calc R U
C15 C 0.8405(18) 1.2112(16) 0.1526(17) 0.045(3) Uani 1 1 d . U
H15A H 0.8184 1.2110 0.0671 0.054 Uiso 1 1 calc R U
H15B H 0.9035 1.3015 0.1865 0.054 Uiso 1 1 calc R U
C16 C 0.6920(19) 1.1930(16) 0.2253(17) 0.049(3) Uani 1 1 d . U
H16A H 0.6157 1.1280 0.1725 0.059 Uiso 1 1 calc R U
H16B H 0.7070 1.1500 0.2956 0.059 Uiso 1 1 calc R U
C17 C 0.641(2) 1.3243(17) 0.2672(17) 0.052(3) Uani 1 1 d . U
H17A H 0.7108 1.3830 0.3297 0.063 Uiso 1 1 calc R U
H17B H 0.5476 1.3022 0.3058 0.063 Uiso 1 1 calc R U
C18 C 0.621(2) 1.4112(17) 0.1692(18) 0.049(3) Uani 1 1 d . 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
_geom_angle_site_symmetry_3
O5 Cd1 O6 125.0(5) 2_675 1_545
O5 Cd1 O4 98.9(5) 2_675 .
O6 Cd1 O4 135.6(4) 1_545 .
O5 Cd1 N3 84.4(4) 2_675 .
O6 Cd1 N3 96.4(5) 1_545 .
O4 Cd1 N3 93.6(4) . .
O5 Cd1 N1 83.0(5) 2_675 .
O6 Cd1 N1 90.2(5) 1_545 .
O4 Cd1 N1 89.2(4) . .
N3 Cd1 N1 167.4(4) . .
O5 Cd1 O3 150.9(5) 2_675 .
O6 Cd1 O3 82.4(4) 1_545 .
O4 Cd1 O3 53.3(4) . .
N3 Cd1 O3 103.9(4) . .
N1 Cd1 O3 87.7(5) . .
O5 Cd1 C13 124.8(6) 2_675 .
O6 Cd1 C13 108.9(5) 1_545 .
O4 Cd1 C13 26.8(4) . .
N3 Cd1 C13 101.5(5) . .
N1 Cd1 C13 86.5(5) . .
O3 Cd1 C13 26.6(4) . .
C13 O3 Cd1 91.1(10) . .
C13 O4 Cd1 95.2(10) . .
C18 O5 Cd1 161.2(13) . 2_675
C18 O6 Cd1 116.2(11) . 1_565
C5 N1 C1 119.6(15) . .
C5 N1 Cd1 122.1(11) . .
C1 N1 Cd1 116.8(12) . .
C6 N2 H2A 120.0 . .
C6 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C7 N3 C11 121.8(14) . .
C7 N3 Cd1 119.1(11) . .
C11 N3 Cd1 119.1(10) . .
C12 N4 H4A 120.0 . .
C12 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
N1 C1 C2 121.7(17) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C1 C2 C3 118.3(15) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C2 C3 C4 116.8(17) . .
C2 C3 C6 119.6(15) . .
C4 C3 C6 123.1(18) . .
C5 C4 C3 122(2) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
N1 C5 C4 121.2(16) . .
N1 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
O1 C6 N2 122.5(17) . .
O1 C6 C3 119.1(18) . .
N2 C6 C3 118.3(16) . .
N3 C7 C8 120.5(16) . .
N3 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 118.8(15) . .
C9 C8 H8 120.6 . .
C7 C8 H8 120.6 . .
C8 C9 C10 117.6(16) . .
C8 C9 C12 122.3(15) . .
C10 C9 C12 119.9(17) . .
C11 C10 C9 123.5(18) . .
C11 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
C10 C11 N3 117.3(15) . .
C10 C11 H11 121.3 . .
N3 C11 H11 121.3 . .
O2 C12 N4 125.5(17) . .
O2 C12 C9 120.2(15) . .
N4 C12 C9 114.3(16) . .
O3 C13 O4 120.0(15) . .
O3 C13 C14 119.0(16) . .
O4 C13 C14 120.9(16) . .
O3 C13 Cd1 62.3(9) . .
O4 C13 Cd1 58.0(8) . .
C14 C13 Cd1 174.6(12) . .
C13 C14 C15 115.6(14) . .
C13 C14 H14A 108.4 . .
C15 C14 H14A 108.4 . .
C13 C14 H14B 108.4 . .
C15 C14 H14B 108.4 . .
H14A C14 H14B 107.4 . .
C14 C15 C16 109.7(13) . .
C14 C15 H15A 109.7 . .
C16 C15 H15A 109.7 . .
C14 C15 H15B 109.7 . .
C16 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
C17 C16 C15 114.2(14) . .
C17 C16 H16A 108.7 . .
C15 C16 H16A 108.7 . .
C17 C16 H16B 108.7 . .
C15 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C16 C17 C18 115.8(16) . .
C16 C17 H17A 108.3 . .
C18 C17 H17A 108.3 . .
C16 C17 H17B 108.3 . .
C18 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
O5 C18 O6 122.9(18) . .
O5 C18 C17 123.1(17) . .
O6 C18 C17 114.0(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.283(12) 2_675
Cd1 O6 2.283(12) 1_545
Cd1 O4 2.341(10) .
Cd1 N3 2.353(11) .
Cd1 N1 2.392(14) .
Cd1 O3 2.435(11) .
Cd1 C13 2.748(17) .
O1 C6 1.251(19) .
O2 C12 1.222(19) .
O3 C13 1.231(19) .
O4 C13 1.244(19) .
O5 C18 1.20(2) .
O5 Cd1 2.283(12) 2_675
O6 C18 1.28(2) .
O6 Cd1 2.283(11) 1_565
N1 C5 1.30(2) .
N1 C1 1.35(2) .
N2 C6 1.34(2) .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
N3 C7 1.330(18) .
N3 C11 1.37(2) .
N4 C12 1.264(19) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
C1 C2 1.37(2) .
C1 H1 0.9300 .
C2 C3 1.37(2) .
C2 H2 0.9300 .
C3 C4 1.38(2) .
C3 C6 1.48(2) .
C4 C5 1.32(2) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.43(2) .
C7 H7 0.9300 .
C8 C9 1.37(2) .
C8 H8 0.9300 .
C9 C10 1.38(2) .
C9 C12 1.51(2) .
C10 C11 1.36(2) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C13 C14 1.46(2) .
C14 C15 1.56(2) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.59(2) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.44(2) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.52(2) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
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 H2A O3 0.86 2.51 3.24(2) 142.1 2_676
N2 H2B O2 0.86 2.13 2.943(19) 157.0 2_665
N4 H4A O1 0.86 2.08 2.936(18) 171.3 1_644
N4 H4B O6 0.86 2.08 2.893(18) 157.4 2_775
