#------------------------------------------------------------------------------
#$Date: 2019-06-20 14:33:12 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551653.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_1551653
loop_
_publ_author_name
'KEFI, R.'
'ZELLER, M.'
'NASR, C. Ben'
_publ_section_title
;
 Synthesis and Crystal Structure of
 Bis[3-(ammoniomethyl)pyridinium]-hexachloridocadmate Dihydrate
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              1
_journal_paper_doi               10.2116/xraystruct.30.1
_journal_volume                  30
_journal_year                    2014
_chemical_formula_sum            'C12 H24 Cd Cl6 N4 O2'
_chemical_formula_weight         581.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                81.517(5)
_cell_angle_beta                 82.723(5)
_cell_angle_gamma                66.728(6)
_cell_formula_units_Z            1
_cell_length_a                   7.7067(12)
_cell_length_b                   7.7840(11)
_cell_length_c                   9.6014(16)
_cell_measurement_reflns_used    611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.81
_cell_measurement_theta_min      3.55
_cell_volume                     521.84(14)
_computing_cell_refinement       'Apex2 v2011.2-0'
_computing_data_collection       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_reduction        'Apex2 v2011.2-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement
;  
SHELXLE Rev548, Shelxle (Hübschle et al., 2011)
;
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7262
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         2.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0197P)²+0.1601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0428
_reflns_number_gt                3170
_reflns_number_total             3243
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            30_1_1.txt
_cod_data_source_block           12mz198_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1551653
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.38199(17) 0.93479(17) 0.35081(12) 0.0132(2) Uani 1 1 d .
H1A H 0.5076 0.9037 0.3857 0.016 Uiso 1 1 calc R
H1B H 0.3146 1.0732 0.3428 0.016 Uiso 1 1 calc R
C2 C 0.40803(16) 0.86723(16) 0.20768(12) 0.0119(2) Uani 1 1 d .
C3 C 0.27489(18) 0.95591(17) 0.10780(13) 0.0155(2) Uani 1 1 d .
H3 H 0.1626 1.0601 0.1300 0.019 Uiso 1 1 calc R
C4 C 0.3068(2) 0.8914(2) -0.02479(14) 0.0211(3) Uani 1 1 d .
H4 H 0.2159 0.9498 -0.0930 0.025 Uiso 1 1 calc R
C5 C 0.4715(2) 0.7423(2) -0.05524(14) 0.0226(3) Uani 1 1 d .
H5 H 0.4970 0.6986 -0.1459 0.027 Uiso 1 1 calc R
C6 C 0.56921(17) 0.71471(17) 0.17240(14) 0.0159(2) Uani 1 1 d .
H6 H 0.6604 0.6501 0.2395 0.019 Uiso 1 1 calc R
Cd1 Cd 0.0000 0.5000 0.5000 0.00991(4) Uani 1 2 d S
Cl1 Cl 0.05972(4) 0.66821(4) 0.69724(3) 0.01241(6) Uani 1 1 d .
Cl2 Cl -0.09804(4) 0.83364(4) 0.33615(3) 0.01182(5) Uani 1 1 d .
Cl3 Cl 0.34777(4) 0.42090(4) 0.39392(3) 0.01270(6) Uani 1 1 d .
N1 N 0.27182(14) 0.84605(15) 0.45371(11) 0.01321(18) Uani 1 1 d .
H1C H 0.1719(13) 0.8506(13) 0.4142(6) 0.020 Uiso 1 1 calc R
H1D H 0.2335(13) 0.9076(11) 0.5298(9) 0.020 Uiso 1 1 calc R
H1E H 0.3446(9) 0.7271(14) 0.4784(9) 0.020 Uiso 1 1 calc R
N2 N 0.59624(17) 0.65846(16) 0.04327(13) 0.0196(2) Uani 1 1 d .
H2 H 0.694(2) 0.569(2) 0.0236(5) 0.024 Uiso 1 1 calc R
O1 O 0.08457(14) 0.58939(14) 0.07609(10) 0.01903(18) Uani 1 1 d D
H1G H 0.045(3) 0.510(3) 0.126(2) 0.029 Uiso 1 1 d D
H1F H 0.086(3) 0.656(3) 0.1317(19) 0.029 Uiso 1 1 d D
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'
Cd Cd -0.8075 1.2024 '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'
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'
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
N1 C1 C2 111.07(9) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C6 C2 C3 118.58(11) . .
C6 C2 C1 119.61(11) . .
C3 C2 C1 121.80(11) . .
C2 C3 C4 119.92(12) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 118.98(12) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N2 C5 C4 119.82(12) . .
N2 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
N2 C6 C2 119.79(12) . .
N2 C6 H6 120.1 . .
C2 C6 H6 120.1 . .
Cl3 Cd1 Cl3 180.0 . 2_566
Cl3 Cd1 Cl1 89.899(12) . 2_566
Cl3 Cd1 Cl1 90.100(12) 2_566 2_566
Cl3 Cd1 Cl1 90.101(12) . .
Cl3 Cd1 Cl1 89.900(12) 2_566 .
Cl1 Cd1 Cl1 180.000(7) 2_566 .
Cl3 Cd1 Cl2 88.147(11) . .
Cl3 Cd1 Cl2 91.852(12) 2_566 .
Cl1 Cd1 Cl2 92.436(14) 2_566 .
Cl1 Cd1 Cl2 87.564(15) . .
Cl3 Cd1 Cl2 91.852(12) . 2_566
Cl3 Cd1 Cl2 88.148(12) 2_566 2_566
Cl1 Cd1 Cl2 87.563(15) 2_566 2_566
Cl1 Cd1 Cl2 92.437(14) . 2_566
Cl2 Cd1 Cl2 180.000(8) . 2_566
C1 N1 H1C 109.5 . .
C1 N1 H1D 109.5 . .
H1C N1 H1D 109.5 . .
C1 N1 H1E 109.5 . .
H1C N1 H1E 109.5 . .
H1D N1 H1E 109.5 . .
C6 N2 C5 122.86(12) . .
C6 N2 H2 118.6 . .
C5 N2 H2 118.6 . .
H1G O1 H1F 103.9(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.4913(16) .
C1 C2 1.5052(16) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C6 1.3834(16) .
C2 C3 1.3940(16) .
C3 C4 1.3945(18) .
C3 H3 0.9500 .
C4 C5 1.374(2) .
C4 H4 0.9500 .
C5 N2 1.340(2) .
C5 H5 0.9500 .
C6 N2 1.3398(17) .
C6 H6 0.9500 .
Cd1 Cl3 2.6056(5) .
Cd1 Cl3 2.6056(5) 2_566
Cd1 Cl1 2.6346(4) 2_566
Cd1 Cl1 2.6346(4) .
Cd1 Cl2 2.7085(4) .
Cd1 Cl2 2.7085(4) 2_566
N1 H1C 0.8871 .
N1 H1D 0.8871 .
N1 H1E 0.8871 .
N2 H2 0.8222 .
O1 H1G 0.851(15) .
O1 H1F 0.800(15) .
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
N1 H1C Cl2 0.89 2.36 3.2362(11) 172.1 .
N1 H1D Cl2 0.89 2.36 3.2003(11) 158.3 2_576
N1 H1E Cl3 0.89 2.57 3.2294(11) 131.6 2_666
N1 H1E Cl3 0.89 2.62 3.2510(11) 129.0 .
N2 H2 O1 0.82 1.90 2.6971(15) 161.9 2_665
O1 H1G Cl1 0.851(15) 2.305(15) 3.1393(11) 166.8(18) 2_566
O1 H1F Cl2 0.800(15) 2.515(17) 3.1978(11) 144.2(18) .
C3 H3 Cl1 0.950(4) 2.758(11) 3.626(15) 152.16(1) 2_576
C4 H4 Cl2 0.950(3) 2.699(9) 3.566(12) 152.05(1) 2_575
C5 H5 Cl3 0.950(2) 2.650(7) 3.578(9) 165.62(1) 2_665
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
N1 C1 C2 C6 -93.09(13)
N1 C1 C2 C3 87.84(13)
C6 C2 C3 C4 -0.61(18)
C1 C2 C3 C4 178.47(11)
C2 C3 C4 C5 -0.96(19)
C3 C4 C5 N2 1.6(2)
C3 C2 C6 N2 1.56(17)
C1 C2 C6 N2 -177.54(11)
C2 C6 N2 C5 -0.95(19)
C4 C5 N2 C6 -0.7(2)
