#------------------------------------------------------------------------------
#$Date: 2019-01-19 05:02:29 +0200 (Sat, 19 Jan 2019) $
#$Revision: 213222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/14/2021441.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021441
loop_
_publ_author_name
'Bouchene, Rafika'
'Bouacida, Sofiane'
_publ_section_title
;
 Syntheses, supramolecular networks and Hirshfeld surface and thermal
 analyses of two new cadmium chloride coordination polymers with an
 N,O-chelating ligand
;
_journal_coeditor_code           FP3058
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618018132
_journal_volume                  75
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_iupac          '[Cd Cl2 (C5 H5 N3 O2)], H2 O'
_chemical_formula_moiety         'C5 H5 Cd Cl2 N3 O2, H2 O'
_chemical_formula_sum            'C5 H7 Cd Cl2 N3 O3'
_chemical_formula_weight         340.45
_chemical_name_systematic
'Poly[[(3-aminopyrazin-4-ium-2-carboxylate-κ²N¹,O)di-μ-chlorido-cadmium(II)] monohydrate]'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.677(2)
_cell_angle_beta                 97.3590(10)
_cell_angle_gamma                111.7250(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9452(2)
_cell_length_b                   7.83340(10)
_cell_length_c                   9.9918(2)
_cell_measurement_reflns_used    3266
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.87
_cell_volume                     489.093(19)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
APEX2 (Bruker, 2011)
;
_computing_molecular_graphics
;
OTREP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and
CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6756
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2203
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0159P)²+0.1709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                2032
_reflns_number_total             2203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fp3058sup1.cif
_cod_data_source_block           Cd1F
_cod_original_cell_volume        489.093(18)
_cod_database_code               2021441
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cd Cd1 0.73326(3) 0.51125(2) 0.922827(17) 0.01450(7) Uani d . 1 1
Cl Cl1 1.05140(9) 0.71338(8) 1.12053(6) 0.01625(13) Uani d . 1 1
Cl Cl2 0.49546(10) 0.29073(9) 1.05343(7) 0.02109(14) Uani d . 1 1
O O1 0.5761(3) 0.3665(2) 0.69748(17) 0.0176(4) Uani d . 1 1
O O1W 0.2860(3) 0.0316(3) 0.3913(2) 0.0255(4) Uani d . 1 1
H H1W 0.290(5) -0.025(4) 0.314(3) 0.038 Uiso d D 1 1
H H2W 0.395(5) 0.127(4) 0.417(3) 0.038 Uiso d D 1 1
O O2 0.6091(3) 0.3536(2) 0.47733(17) 0.0199(4) Uani d . 1 1
N N1 0.9234(3) 0.6980(3) 0.7753(2) 0.0144(4) Uani d . 1 1
N N3 0.8868(3) 0.6422(3) 0.4055(2) 0.0193(5) Uani d . 1 1
H H3A 0.9542 0.7018 0.3491 0.023 Uiso calc R 1 1
H H3B 0.7779 0.5383 0.3743 0.023 Uiso calc R 1 1
C C4 1.1939(4) 0.9528(4) 0.7237(3) 0.0188(5) Uani d . 1 1
H H4 1.3113 1.0664 0.7527 0.023 Uiso calc R 1 1
N N2 1.1220(3) 0.8737(3) 0.5885(2) 0.0170(5) Uani d . 1 1
H H2 1.1879 0.9295 0.53 0.02 Uiso calc R 1 1
C C5 1.0932(4) 0.8649(3) 0.8179(3) 0.0182(5) Uani d . 1 1
H H5 1.1408 0.9195 0.9117 0.022 Uiso calc R 1 1
C C3 0.9508(4) 0.7104(3) 0.5403(2) 0.0157(5) Uani d . 1 1
C C2 0.8506(4) 0.6202(3) 0.6426(2) 0.0137(5) Uani d . 1 1
C C1 0.6623(4) 0.4311(3) 0.6033(2) 0.0149(5) Uani d . 1 1
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Cd1 N1 . . 71.07(6)
O1 Cd1 Cl2 . . 102.10(5)
N1 Cd1 Cl2 . . 172.98(5)
O1 Cd1 Cl1 . . 154.04(5)
N1 Cd1 Cl1 . . 86.75(5)
Cl2 Cd1 Cl1 . . 100.27(2)
O1 Cd1 Cl2 . 2_667 94.40(5)
N1 Cd1 Cl2 . 2_667 91.13(5)
Cl2 Cd1 Cl2 . 2_667 87.78(2)
Cl1 Cd1 Cl2 . 2_667 99.49(2)
O1 Cd1 Cl1 . 2_767 81.18(4)
N1 Cd1 Cl1 . 2_767 88.69(5)
Cl2 Cd1 Cl1 . 2_767 91.839(19)
Cl1 Cd1 Cl1 . 2_767 85.113(19)
Cl2 Cd1 Cl1 2_667 2_767 175.38(2)
Cd1 Cl1 Cd1 . 2_767 94.887(19)
Cd1 Cl2 Cd1 . 2_667 92.22(2)
C1 O1 Cd1 . . 119.29(16)
H1W O1W H2W . . 108(3)
C2 N1 C5 . . 120.8(2)
C2 N1 Cd1 . . 113.27(16)
C5 N1 Cd1 . . 125.87(16)
C3 N3 H3A . . 120
C3 N3 H3B . . 120
H3A N3 H3B . . 120
N2 C4 C5 . . 119.3(2)
N2 C4 H4 . . 120.3
C5 C4 H4 . . 120.3
C4 N2 C3 . . 122.9(2)
C4 N2 H2 . . 118.5
C3 N2 H2 . . 118.5
N1 C5 C4 . . 120.2(2)
N1 C5 H5 . . 119.9
C4 C5 H5 . . 119.9
N3 C3 N2 . . 119.6(2)
N3 C3 C2 . . 124.1(2)
N2 C3 C2 . . 116.2(2)
N1 C2 C3 . . 120.5(2)
N1 C2 C1 . . 117.7(2)
C3 C2 C1 . . 121.8(2)
O1 C1 O2 . . 126.0(2)
O1 C1 C2 . . 118.1(2)
O2 C1 C2 . . 115.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O1 . 2.2871(17)
Cd1 N1 . 2.403(2)
Cd1 Cl2 . 2.5563(7)
Cd1 Cl1 . 2.5768(6)
Cd1 Cl2 2_667 2.6068(6)
Cd1 Cl1 2_767 2.7213(6)
Cl1 Cd1 2_767 2.7213(6)
Cl2 Cd1 2_667 2.6068(6)
O1 C1 . 1.250(3)
O1W H1W . 0.84(3)
O1W H2W . 0.82(3)
O2 C1 . 1.254(3)
N1 C2 . 1.319(3)
N1 C5 . 1.358(3)
N3 C3 . 1.323(3)
N3 H3A . 0.86
N3 H3B . 0.86
C4 N2 . 1.343(3)
C4 C5 . 1.363(4)
C4 H4 . 0.93
N2 C3 . 1.350(3)
N2 H2 . 0.86
C5 H5 . 0.93
C3 C2 . 1.437(3)
C2 C1 . 1.523(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W Cl1 1_444 0.84(3) 2.48(3) 3.165(2) 139(3) yes
N2 H2 O1W 1_665 0.8600 1.7900 2.641(3) 171.00 yes
O1W H2W O2 . 0.82(3) 1.79(3) 2.607(3) 172(3) yes
N3 H3A Cl1 1_554 0.8600 2.4700 3.251(2) 152.00 yes
N3 H3B O2 . 0.8600 2.0100 2.639(3) 129.00 yes
C4 H4 O1 1_665 0.9300 2.5800 3.418(3) 150.00 yes
C5 H5 Cl1 . 0.9300 2.8200 3.419(3) 123.00 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Cd1 Cl1 Cd1 . 2_767 -58.18(10)
N1 Cd1 Cl1 Cd1 . 2_767 -88.96(5)
Cl2 Cd1 Cl1 Cd1 . 2_767 90.99(2)
Cl2 Cd1 Cl1 Cd1 2_667 2_767 -179.566(18)
Cl1 Cd1 Cl1 Cd1 2_767 2_767 0
O1 Cd1 Cl2 Cd1 . 2_667 -94.02(5)
Cl1 Cd1 Cl2 Cd1 . 2_667 99.24(2)
Cl2 Cd1 Cl2 Cd1 2_667 2_667 0
Cl1 Cd1 Cl2 Cd1 2_767 2_667 -175.39(2)
N1 Cd1 O1 C1 . . 6.80(16)
Cl2 Cd1 O1 C1 . . -174.84(16)
Cl1 Cd1 O1 C1 . . -25.9(2)
Cl2 Cd1 O1 C1 2_667 . 96.49(16)
Cl1 Cd1 O1 C1 2_767 . -84.84(16)
O1 Cd1 N1 C2 . . -3.36(15)
Cl1 Cd1 N1 C2 . . 162.94(16)
Cl2 Cd1 N1 C2 2_667 . -97.62(15)
Cl1 Cd1 N1 C2 2_767 . 77.76(15)
O1 Cd1 N1 C5 . . 178.4(2)
Cl1 Cd1 N1 C5 . . -15.32(18)
Cl2 Cd1 N1 C5 2_667 . 84.12(18)
Cl1 Cd1 N1 C5 2_767 . -100.49(18)
C5 C4 N2 C3 . . 0.9(4)
C2 N1 C5 C4 . . -1.4(3)
Cd1 N1 C5 C4 . . 176.69(17)
N2 C4 C5 N1 . . 0.8(4)
C4 N2 C3 N3 . . 178.9(2)
C4 N2 C3 C2 . . -1.8(3)
C5 N1 C2 C3 . . 0.4(3)
Cd1 N1 C2 C3 . . -177.91(16)
C5 N1 C2 C1 . . 178.8(2)
Cd1 N1 C2 C1 . . 0.5(2)
N3 C3 C2 N1 . . -179.6(2)
N2 C3 C2 N1 . . 1.2(3)
N3 C3 C2 C1 . . 2.1(4)
N2 C3 C2 C1 . . -177.17(19)
Cd1 O1 C1 O2 . . 170.44(18)
Cd1 O1 C1 C2 . . -9.0(3)
N1 C2 C1 O1 . . 5.6(3)
C3 C2 C1 O1 . . -176.1(2)
N1 C2 C1 O2 . . -173.9(2)
C3 C2 C1 O2 . . 4.4(3)

_cod_database_fobs_code 2021441
