#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:01:18 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/98/7229870.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_7229870
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 N3 O6 S Zn'
_chemical_formula_sum            'C12 H17 N3 O6 S Zn'
_chemical_formula_weight         396.71
_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                   31.782(2)
_cell_length_b                   7.0949(5)
_cell_length_c                   7.3953(5)
_cell_measurement_reflns_used    1108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6560
_cell_measurement_theta_min      3.7620
_cell_volume                     1667.57(19)
_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3607
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.144
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60691
_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            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         2151
_refine_ls_number_restraints     356
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0454
_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)+(0.0508P)²+0.6225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                1782
_reflns_number_total             2151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01988b2.cif
_cod_data_source_block           Comp_9_CL_3356
_cod_depositor_comments
'Adding full bibliography for 7229861--7229872.cif.'
_cod_original_cell_volume        1667.59(18)
_cod_database_code               7229870
_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
Zn1 Zn -0.22481(2) -0.07623(9) -0.5897(7) 0.0202(2) Uani 1 1 d . . . . .
O1 O -0.1937(3) 0.0649(13) -0.8046(15) 0.029(3) Uani 1 1 d . . . . .
O2 O -0.1953(3) 0.0676(12) -0.3783(16) 0.030(3) Uani 1 1 d . . . . .
O3 O -0.2553(3) -0.2440(13) -0.3983(14) 0.027(2) Uani 1 1 d . . . . .
O4 O -0.2552(3) -0.2398(14) -0.7832(14) 0.031(3) Uani 1 1 d . . . . .
O5 O -0.27682(13) 0.1181(6) -0.586(3) 0.0271(12) Uani 1 1 d D . . . .
H2O5 H -0.266(2) 0.197(10) -0.508(8) 0.041 Uiso 1 1 d D U . . .
H1O5 H -0.283(2) 0.170(12) -0.689(7) 0.041 Uiso 1 1 d D U . . .
C1 C -0.2123(4) 0.1766(19) -0.917(2) 0.023(3) Uani 1 1 d . U . . .
C2 C -0.18495(15) 0.2065(8) -1.087(3) 0.0234(13) Uani 1 1 d . U . . .
H2A H -0.1744 0.3349 -1.0870 0.028 Uiso 1 1 calc R U . . .
H2B H -0.1609 0.1226 -1.0812 0.028 Uiso 1 1 calc R U . . .
C3 C -0.2914(4) -0.3289(19) -0.761(2) 0.020(3) Uani 1 1 d . . . . .
N1 N -0.1705(5) -0.273(3) -0.585(4) 0.025(3) Uani 0.480(9) 1 d DG U P A 1
C4 C -0.1338(6) -0.179(2) -0.633(4) 0.029(3) Uani 0.480(9) 1 d DG U P A 1
H4 H -0.1334 -0.0475 -0.6371 0.035 Uiso 0.480(9) 1 calc R U P A 1
C5 C -0.0976(5) -0.280(2) -0.674(3) 0.031(3) Uani 0.480(9) 1 d DG U P A 1
C6 C -0.0982(5) -0.476(2) -0.668(3) 0.034(3) Uani 0.480(9) 1 d DG U P A 1
H6 H -0.0740 -0.5436 -0.6959 0.041 Uiso 0.480(9) 1 calc R U P A 1
C7 C -0.1348(6) -0.570(2) -0.620(3) 0.032(3) Uani 0.480(9) 1 d DG U P A 1
H7 H -0.1352 -0.7011 -0.6160 0.039 Uiso 0.480(9) 1 calc R U P A 1
C8 C -0.1710(5) -0.469(3) -0.579(4) 0.028(3) Uani 0.480(9) 1 d DG U P A 1
H8 H -0.1955 -0.5319 -0.5466 0.034 Uiso 0.480(9) 1 calc R U P A 1
C9 C -0.0579(6) -0.171(2) -0.717(6) 0.041(3) Uani 0.480(9) 1 d D U P A 1
N2 N -0.0256(5) -0.269(3) -0.771(5) 0.048(5) Uani 0.480(9) 1 d D U P A 1
H2C H -0.0275 -0.3894 -0.7810 0.058 Uiso 0.480(9) 1 calc R U P A 1
H2D H -0.0023 -0.2130 -0.7963 0.058 Uiso 0.480(9) 1 calc R U P A 1
S1 S -0.0607(3) 0.0621(15) -0.731(3) 0.086(4) Uani 0.480(9) 1 d D U P A 1
C1P C -0.0407(8) -0.372(4) -0.222(5) 0.093(6) Uani 0.480(9) 1 d D U P A 1
H1P H -0.0497 -0.4964 -0.2119 0.112 Uiso 0.480(9) 1 calc R U P A 1
C2P C -0.1134(7) -0.292(4) -0.165(5) 0.094(9) Uani 0.480(9) 1 d D U P A 1
H2P1 H -0.1333 -0.2360 -0.2465 0.142 Uiso 0.480(9) 1 calc R U P A 1
H2P2 H -0.1197 -0.2533 -0.0435 0.142 Uiso 0.480(9) 1 calc R U P A 1
H2P3 H -0.1152 -0.4268 -0.1734 0.142 Uiso 0.480(9) 1 calc R U P A 1
C3P C -0.0642(8) -0.033(4) -0.224(5) 0.103(7) Uani 0.480(9) 1 d D U P A 1
H3P1 H -0.0733 0.0231 -0.1125 0.155 Uiso 0.480(9) 1 calc R U P A 1
H3P2 H -0.0805 0.0162 -0.3221 0.155 Uiso 0.480(9) 1 calc R U P A 1
H3P3 H -0.0350 -0.0051 -0.2431 0.155 Uiso 0.480(9) 1 calc R U P A 1
N1P N -0.0696(6) -0.229(3) -0.214(5) 0.079(5) Uani 0.480(9) 1 d D U P A 1
O1P O -0.0018(6) -0.337(4) -0.241(5) 0.104(8) Uani 0.480(9) 1 d D U P A 1
N1A N -0.1718(5) -0.251(3) -0.588(5) 0.024(2) Uani 0.520(9) 1 d D U P A 2
C4A C -0.1340(6) -0.178(3) -0.536(4) 0.029(3) Uani 0.520(9) 1 d D U P A 2
H4A H -0.1335 -0.0509 -0.5067 0.035 Uiso 0.520(9) 1 calc R U P A 2
C5A C -0.0961(5) -0.275(2) -0.521(3) 0.032(3) Uani 0.520(9) 1 d D U P A 2
C6A C -0.0977(5) -0.468(2) -0.551(3) 0.035(3) Uani 0.520(9) 1 d D U P A 2
H6A H -0.0734 -0.5396 -0.5655 0.041 Uiso 0.520(9) 1 calc R U P A 2
C7A C -0.1369(6) -0.549(2) -0.559(4) 0.035(3) Uani 0.520(9) 1 d D U P A 2
H7A H -0.1401 -0.6768 -0.5365 0.042 Uiso 0.520(9) 1 calc R U P A 2
C8A C -0.1727(5) -0.437(3) -0.602(5) 0.028(3) Uani 0.520(9) 1 d D U P A 2
H8A H -0.1972 -0.4951 -0.6414 0.033 Uiso 0.520(9) 1 calc R U P A 2
C9A C -0.0585(6) -0.168(2) -0.460(6) 0.047(3) Uani 0.520(9) 1 d D U P A 2
N2A N -0.0234(5) -0.258(3) -0.432(5) 0.066(6) Uani 0.520(9) 1 d D U P A 2
H2A1 H -0.0221 -0.3773 -0.4495 0.079 Uiso 0.520(9) 1 calc R U P A 2
H2A2 H -0.0015 -0.1968 -0.3971 0.079 Uiso 0.520(9) 1 calc R U P A 2
S1A S -0.0587(3) 0.0673(12) -0.462(2) 0.077(3) Uani 0.520(9) 1 d D U P A 2
C1S C -0.0311(6) -0.243(3) -0.926(4) 0.070(4) Uani 0.520(9) 1 d D U P A 2
H1S H -0.0243 -0.1180 -0.9037 0.084 Uiso 0.520(9) 1 calc R U P A 2
C2S C -0.0762(7) -0.504(4) -1.038(5) 0.117(10) Uani 0.520(9) 1 d D U P A 2
H2S1 H -0.0494 -0.5669 -1.0401 0.175 Uiso 0.520(9) 1 calc R U P A 2
H2S2 H -0.0893 -0.5146 -1.1544 0.175 Uiso 0.520(9) 1 calc R U P A 2
H2S3 H -0.0939 -0.5616 -0.9482 0.175 Uiso 0.520(9) 1 calc R U P A 2
C3S C -0.1026(9) -0.170(4) -1.005(5) 0.119(10) Uani 0.520(9) 1 d D U P A 2
H3S1 H -0.0917 -0.0474 -0.9769 0.179 Uiso 0.520(9) 1 calc R U P A 2
H3S2 H -0.1244 -0.2022 -0.9205 0.179 Uiso 0.520(9) 1 calc R U P A 2
H3S3 H -0.1139 -0.1702 -1.1253 0.179 Uiso 0.520(9) 1 calc R U P A 2
N1S N -0.0700(6) -0.304(3) -0.993(4) 0.088(6) Uani 0.520(9) 1 d D U P A 2
O1S O -0.0065(6) -0.380(3) -0.901(4) 0.083(6) Uani 0.520(9) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O4 Zn1 O3 86.15(16) . .
O4 Zn1 O2 174.6(5) . .
O3 Zn1 O2 88.8(5) . .
O4 Zn1 N1A 92.8(9) . .
O3 Zn1 N1A 91.7(8) . .
O2 Zn1 N1A 85.5(10) . .
O4 Zn1 O1 88.0(5) . .
O3 Zn1 O1 173.1(5) . .
O2 Zn1 O1 96.94(16) . .
N1A Zn1 O1 84.9(9) . .
O4 Zn1 O5 90.5(5) . .
O3 Zn1 O5 90.0(5) . .
O2 Zn1 O5 91.3(5) . .
N1A Zn1 O5 176.4(7) . .
O1 Zn1 O5 93.7(5) . .
O4 Zn1 N1 91.2(8) . .
O3 Zn1 N1 89.5(6) . .
O2 Zn1 N1 86.9(8) . .
O1 Zn1 N1 86.9(7) . .
O5 Zn1 N1 178.1(9) . .
C1 O1 Zn1 124.0(8) . .
C3 O2 Zn1 132.2(8) 4_455 .
C1 O3 Zn1 126.7(10) 4_445 .
C3 O4 Zn1 125.9(10) . .
O3 C1 O1 128.1(15) 4_454 .
O3 C1 C2 121.3(12) 4_454 .
O1 C1 C2 110.6(11) . .
C3 C2 C1 113.1(4) 4_454 .
O2 C3 O4 120.5(14) 4_444 .
O2 C3 C2 122.3(11) 4_444 4_445
O4 C3 C2 117.2(12) . 4_445
C4 N1 C8 120.0 . .
C4 N1 Zn1 110.2(9) . .
C8 N1 Zn1 128.3(10) . .
C5 C4 N1 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 C9 118.2(10) . .
C6 C5 C9 121.7(10) . .
C7 C6 C5 120.0 . .
C8 C7 C6 120.0 . .
C7 C8 N1 120.0 . .
N2 C9 C5 116.9(15) . .
N2 C9 S1 123.5(15) . .
C5 C9 S1 118.5(11) . .
O1P C1P N1P 121(3) . .
C1P N1P C3P 130(2) . .
C1P N1P C2P 114(2) . .
C3P N1P C2P 115(2) . .
C8A N1A C4A 114.8(12) . .
C8A N1A Zn1 124.9(12) . .
C4A N1A Zn1 119.1(13) . .
N1A C4A C5A 126.8(12) . .
C4A C5A C6A 116.2(11) . .
C4A C5A C9A 118.2(13) . .
C6A C5A C9A 125.4(13) . .
C7A C6A C5A 116.8(12) . .
C6A C7A C8A 120.2(11) . .
N1A C8A C7A 121.4(14) . .
N2A C9A C5A 119.6(15) . .
N2A C9A S1A 119.4(14) . .
C5A C9A S1A 120.1(12) . .
O1S C1S N1S 111(2) . .
C1S N1S C3S 118(2) . .
C1S N1S C2S 119.5(19) . .
C3S N1S C2S 123(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.080(10) .
Zn1 O3 2.088(10) .
Zn1 O2 2.090(11) .
Zn1 N1A 2.093(16) .
Zn1 O1 2.122(11) .
Zn1 O5 2.153(4) .
Zn1 N1 2.221(16) .
O1 C1 1.289(16) .
O2 C3 1.211(17) 4_455
O3 C1 1.183(18) 4_445
O4 C3 1.322(16) .
C1 O3 1.183(18) 4_454
C1 C2 1.54(2) .
C2 C3 1.52(2) 4_454
C3 O2 1.211(17) 4_444
C3 C2 1.52(2) 4_445
N1 C4 1.3900 .
N1 C8 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 C9 1.511(14) .
C6 C7 1.3900 .
C7 C8 1.3900 .
C9 N2 1.302(17) .
C9 S1 1.662(14) .
C1P O1P 1.27(2) .
C1P N1P 1.37(2) .
C2P N1P 1.51(2) .
C3P N1P 1.40(2) .
N1A C8A 1.320(13) .
N1A C4A 1.363(18) .
C4A C5A 1.388(14) .
C5A C6A 1.392(14) .
C5A C9A 1.486(15) .
C6A C7A 1.370(15) .
C7A C8A 1.425(16) .
C9A N2A 1.297(16) .
C9A S1A 1.673(15) .
C1S O1S 1.26(2) .
C1S N1S 1.40(2) .
C2S N1S 1.47(2) .
C3S N1S 1.40(2) .
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 O2 0.87(2) 2.62(8) 3.034(16) 110(7) .
O5 H2O5 O4 0.87(2) 1.85(4) 2.66(2) 153(8) 4_455
O5 H1O5 O3 0.87(2) 2.05(7) 2.71(2) 132(7) 4_454
N2 H2C O1P 0.86 2.17 2.94(3) 147.8 2_544
N2A H2A1 O1S 0.86 1.98 2.75(3) 148.7 2_545
