#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:01:18 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/98/7229864.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_7229864
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 O7 Zn'
_chemical_formula_sum            'C12 H17 N3 O7 Zn'
_chemical_formula_weight         380.65
_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                   30.7094(13)
_cell_length_b                   7.0123(3)
_cell_length_c                   7.4215(4)
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5360
_cell_measurement_theta_min      3.5250
_cell_volume                     1598.17(13)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3621
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.049
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94503
_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    1.582
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     356
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0645P)²+0.0160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1756
_reflns_number_total             2191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01988b2.cif
_cod_data_source_block           Comp_7CL_3214
_cod_depositor_comments
'Adding full bibliography for 7229861--7229872.cif.'
_cod_original_cell_volume        1598.16(13)
_cod_database_code               7229864
_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 0.22246(2) 0.05209(10) 0.5903(9) 0.0225(3) Uani 1 1 d . . . . .
O1 O 0.1928(4) -0.0952(17) 0.7964(16) 0.033(3) Uani 1 1 d . . . . .
O2 O 0.1919(4) -0.0941(16) 0.3728(14) 0.026(3) Uani 1 1 d . . . . .
O3 O 0.2555(4) 0.2258(15) 0.4021(14) 0.031(3) Uani 1 1 d . . . . .
O4 O 0.2534(4) 0.2153(15) 0.7833(13) 0.029(3) Uani 1 1 d . . . . .
O5 O 0.27649(12) -0.1442(7) 0.588(3) 0.0297(13) Uani 1 1 d D . . . .
H2O5 H 0.2601(18) -0.220(10) 0.654(9) 0.045 Uiso 1 1 d D U . . .
H1O5 H 0.3014(13) -0.131(11) 0.642(9) 0.045 Uiso 1 1 d D U . . .
C1 C 0.2082(5) -0.206(2) 0.919(2) 0.017(3) Uani 1 1 d . U . . .
C2 C 0.18373(19) -0.2356(9) 1.093(4) 0.0261(15) Uani 1 1 d . U . . .
H2A H 0.1733 -0.3661 1.0976 0.031 Uiso 1 1 calc R U . . .
H2B H 0.1584 -0.1527 1.0936 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2896(6) 0.304(2) 0.763(3) 0.031(4) Uani 1 1 d . . . . .
N1 N 0.1676(4) 0.239(3) 0.602(3) 0.027(3) Uani 0.539(12) 1 d DG U P A 1
C4 C 0.1290(4) 0.161(2) 0.639(3) 0.030(3) Uani 0.539(12) 1 d DG U P A 1
H4 H 0.1275 0.0293 0.6503 0.036 Uiso 0.539(12) 1 calc R U P A 1
C5 C 0.0907(4) 0.2652(18) 0.6614(16) 0.035(3) Uani 0.539(12) 1 d DG U P A 1
C6 C 0.0956(5) 0.4671(19) 0.662(2) 0.035(3) Uani 0.539(12) 1 d DG U P A 1
H6 H 0.0765 0.5472 0.7229 0.042 Uiso 0.539(12) 1 calc R U P A 1
C7 C 0.1329(6) 0.540(3) 0.559(3) 0.033(3) Uani 0.539(12) 1 d DG U P A 1
H7 H 0.1320 0.6539 0.4945 0.040 Uiso 0.539(12) 1 calc R U P A 1
C8 C 0.1689(5) 0.427(3) 0.565(2) 0.029(3) Uani 0.539(12) 1 d DG U P A 1
H8 H 0.1958 0.4821 0.5423 0.035 Uiso 0.539(12) 1 calc R U P A 1
C9 C 0.0520(4) 0.150(2) 0.722(3) 0.046(4) Uani 0.539(12) 1 d DG U P A 1
N2 N 0.0147(4) 0.243(3) 0.753(3) 0.057(6) Uani 0.539(12) 1 d DG U P A 1
H2C H -0.0086 0.1806 0.7777 0.068 Uiso 0.539(12) 1 calc R U P A 1
H2D H 0.0141 0.3658 0.7476 0.068 Uiso 0.539(12) 1 calc R U P A 1
O1M O 0.0539(7) -0.025(2) 0.729(4) 0.059(6) Uani 0.539(12) 1 d D U P A 1
C1P C 0.0452(8) 0.363(3) 0.215(4) 0.079(6) Uani 0.539(12) 1 d D U P A 1
H1P H 0.0595 0.4803 0.2103 0.095 Uiso 0.539(12) 1 calc R U P A 1
C2P C 0.1153(9) 0.269(5) 0.162(7) 0.108(11) Uani 0.539(12) 1 d D U P A 1
H2P1 H 0.1359 0.2148 0.2440 0.161 Uiso 0.539(12) 1 calc R U P A 1
H2P2 H 0.1154 0.4054 0.1736 0.161 Uiso 0.539(12) 1 calc R U P A 1
H2P3 H 0.1231 0.2352 0.0404 0.161 Uiso 0.539(12) 1 calc R U P A 1
C3P C 0.0642(7) 0.004(3) 0.225(4) 0.079(6) Uani 0.539(12) 1 d D U P A 1
H3P1 H 0.0719 -0.0611 0.1159 0.119 Uiso 0.539(12) 1 calc R U P A 1
H3P2 H 0.0342 -0.0225 0.2536 0.119 Uiso 0.539(12) 1 calc R U P A 1
H3P3 H 0.0824 -0.0406 0.3217 0.119 Uiso 0.539(12) 1 calc R U P A 1
N1P N 0.0696(6) 0.192(3) 0.204(4) 0.074(5) Uani 0.539(12) 1 d D U P A 1
O1P O 0.0082(8) 0.359(4) 0.231(4) 0.096(7) Uani 0.539(12) 1 d D U P A 1
N1A N 0.1661(6) 0.237(4) 0.571(5) 0.026(3) Uani 0.461(12) 1 d D U P A 2
C4A C 0.1280(6) 0.159(3) 0.524(4) 0.028(3) Uani 0.461(12) 1 d D U P A 2
H4A H 0.1269 0.0279 0.5069 0.034 Uiso 0.461(12) 1 calc R U P A 2
C5A C 0.0899(6) 0.263(3) 0.500(3) 0.035(3) Uani 0.461(12) 1 d D U P A 2
C6A C 0.0889(6) 0.455(3) 0.555(4) 0.032(3) Uani 0.461(12) 1 d D U P A 2
H6A H 0.0634 0.5269 0.5523 0.038 Uiso 0.461(12) 1 calc R U P A 2
C7A C 0.1301(8) 0.536(3) 0.618(5) 0.032(3) Uani 0.461(12) 1 d D U P A 2
H7A H 0.1315 0.6584 0.6660 0.038 Uiso 0.461(12) 1 calc R U P A 2
C8A C 0.1658(7) 0.427(4) 0.604(7) 0.029(3) Uani 0.461(12) 1 d D U P A 2
H8A H 0.1927 0.4866 0.6172 0.035 Uiso 0.461(12) 1 calc R U P A 2
C9A C 0.0509(7) 0.153(3) 0.434(5) 0.051(4) Uani 0.461(12) 1 d D U P A 2
N2A N 0.0158(7) 0.254(4) 0.385(4) 0.056(6) Uani 0.461(12) 1 d D U P A 2
H2A1 H -0.0057 0.1981 0.3328 0.067 Uiso 0.461(12) 1 calc R U P A 2
H2A2 H 0.0147 0.3746 0.4062 0.067 Uiso 0.461(12) 1 calc R U P A 2
O1V O 0.0549(9) -0.019(3) 0.409(6) 0.070(7) Uani 0.461(12) 1 d D U P A 2
C1S C 0.0300(7) 0.245(4) 0.949(5) 0.073(5) Uani 0.461(12) 1 d D U P A 2
H1S H 0.0205 0.1199 0.9583 0.088 Uiso 0.461(12) 1 calc R U P A 2
C2S C 0.0746(11) 0.496(5) 1.028(6) 0.136(12) Uani 0.461(12) 1 d D U P A 2
H2S1 H 0.0459 0.5477 1.0120 0.204 Uiso 0.461(12) 1 calc R U P A 2
H2S2 H 0.0941 0.5519 0.9420 0.204 Uiso 0.461(12) 1 calc R U P A 2
H2S3 H 0.0846 0.5231 1.1478 0.204 Uiso 0.461(12) 1 calc R U P A 2
C3S C 0.1127(11) 0.197(6) 1.028(8) 0.115(13) Uani 0.461(12) 1 d D U P A 2
H3S1 H 0.1102 0.0614 1.0153 0.173 Uiso 0.461(12) 1 calc R U P A 2
H3S2 H 0.1226 0.2273 1.1472 0.173 Uiso 0.461(12) 1 calc R U P A 2
H3S3 H 0.1331 0.2451 0.9411 0.173 Uiso 0.461(12) 1 calc R U P A 2
N1S N 0.0731(8) 0.279(5) 1.000(5) 0.094(7) Uani 0.461(12) 1 d D U P A 2
O1S O 0.0050(8) 0.352(5) 0.897(4) 0.091(8) Uani 0.461(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'
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
O1 Zn1 O3 173.3(5) . .
O1 Zn1 O4 88.1(5) . .
O3 Zn1 O4 85.3(2) . .
O1 Zn1 O2 97.28(19) . .
O3 Zn1 O2 89.3(5) . .
O4 Zn1 O2 174.3(5) . .
O1 Zn1 N1 85.9(7) . .
O3 Zn1 N1 92.9(6) . .
O4 Zn1 N1 89.7(7) . .
O2 Zn1 N1 88.8(7) . .
O1 Zn1 O5 91.5(5) . .
O3 Zn1 O5 89.6(4) . .
O4 Zn1 O5 90.4(5) . .
O2 Zn1 O5 91.4(5) . .
N1 Zn1 O5 177.5(6) . .
O1 Zn1 N1A 89.7(10) . .
O3 Zn1 N1A 89.7(9) . .
O4 Zn1 N1A 94.6(9) . .
O2 Zn1 N1A 83.5(9) . .
O5 Zn1 N1A 174.9(10) . .
C1 O1 Zn1 131.8(11) . .
C3 O2 Zn1 125.6(12) 4_544 .
C1 O3 Zn1 126.4(11) 4_554 .
C3 O4 Zn1 125.9(12) . .
O1 C1 O3 119.8(16) . 4_545
O1 C1 C2 120.3(12) . .
O3 C1 C2 119.5(13) 4_545 .
C1 C2 C3 114.6(5) . 4_545
O4 C3 O2 127.5(18) . 4
O4 C3 C2 118.2(15) . 4_554
O2 C3 C2 113.9(15) 4 4_554
C4 N1 C8 117.9 . .
C4 N1 Zn1 117.2(9) . .
C8 N1 Zn1 124.7(9) . .
N1 C4 C5 124.0 . .
C4 C5 C6 115.6 . .
C4 C5 C9 114.9 . .
C6 C5 C9 128.0 . .
C5 C6 C7 115.3 . .
C8 C7 C6 114.3 . .
N1 C8 C7 123.7 . .
O1M C9 N2 121.3(11) . .
O1M C9 C5 120.6(11) . .
N2 C9 C5 117.8 . .
O1P C1P N1P 121(3) . .
C3P N1P C1P 140(2) . .
C3P N1P C2P 119(2) . .
C1P N1P C2P 101(2) . .
C4A N1A C8A 116.2(12) . .
C4A N1A Zn1 118.2(13) . .
C8A N1A Zn1 125.6(14) . .
N1A C4A C5A 123.8(13) . .
C4A C5A C6A 118.9(13) . .
C4A C5A C9A 116.2(13) . .
C6A C5A C9A 124.5(14) . .
C5A C6A C7A 116.3(13) . .
C8A C7A C6A 117.5(14) . .
N1A C8A C7A 125.5(12) . .
O1V C9A N2A 124(2) . .
O1V C9A C5A 118.3(18) . .
N2A C9A C5A 117.3(16) . .
O1S C1S N1S 128(3) . .
C3S N1S C1S 145(3) . .
C3S N1S C2S 112(3) . .
C1S N1S C2S 103(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.059(13) .
Zn1 O3 2.112(12) .
Zn1 O4 2.065(13) .
Zn1 O2 2.130(12) .
Zn1 N1 2.137(16) .
Zn1 O5 2.156(4) .
Zn1 N1A 2.17(2) .
O1 C1 1.291(19) .
O2 C3 1.22(2) 4_544
O3 C1 1.22(2) 4_554
O4 C3 1.28(2) .
C1 O3 1.22(2) 4_545
C1 C2 1.51(3) .
C2 C3 1.53(3) 4_545
C3 O2 1.22(2) 4
C3 C2 1.53(3) 4_554
N1 C4 1.3352 .
N1 C8 1.3436 .
C4 C5 1.3930 .
C5 C6 1.4233 .
C5 C9 1.5046 .
C6 C7 1.4678 .
C7 C8 1.3621 .
C9 O1M 1.231(13) .
C9 N2 1.3364 .
C1P O1P 1.14(3) .
C1P N1P 1.42(2) .
C2P N1P 1.53(3) .
C3P N1P 1.34(3) .
N1A C4A 1.337(16) .
N1A C8A 1.353(15) .
C4A C5A 1.391(17) .
C5A C6A 1.408(17) .
C5A C9A 1.505(17) .
C6A C7A 1.462(17) .
C7A C8A 1.343(16) .
C9A O1V 1.230(18) .
C9A N2A 1.339(19) .
C1S O1S 1.14(2) .
C1S N1S 1.40(2) .
C2S N1S 1.53(3) .
C3S N1S 1.36(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 O1 0.88(2) 2.48(7) 3.021(16) 120(6) .
O5 H2O5 O3 0.88(2) 1.94(6) 2.69(2) 142(7) 4_545
C2 H2A O5 0.97 2.49 3.115(8) 122.3 4_545
C4 H4 O1 0.93 2.44 2.91(2) 110.9 .
N2 H2D O1P 0.86 2.05 2.88(3) 161.9 2_565
C3P H3P2 N2 0.96 2.16 2.99(3) 143.4 2_554
C4A H4A O2 0.93 2.39 2.88(3) 112.4 .
N2A H2A2 O1S 0.86 2.01 2.84(4) 160.5 2_564
C1S H1S O1V 0.93 2.45 3.06(4) 123.9 2
C2S H2S1 N2A 0.96 2.53 3.45(4) 160.2 2_565
C2S H2S1 O1S 0.96 2.05 2.56(4) 111.0 .
