##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL97
_database_code_depnum_ccdc_archive     'CCDC 993495'
_chemical_name_systematic
;
catena-Poly[bis[(S)-2-methylpiperazine-1,4-diium]
[bis[trichloridocadmium(II)]-di-μ₃-chlorido]]
;
_chemical_name_common     ?
_chemical_formula_moiety     '(C5 H15 N2 2+), Cd Cl4 4-'
_chemical_formula_sum     'C5 H14 Cd1 Cl4 N2'
_chemical_formula_iupac     '(C5 H14 N2) [Cd Cl4]'
_chemical_formula_weight     356.38
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
_cell_length_a     13.342(7)
_cell_length_b     5.853(3)
_cell_length_c     15.404(8)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1202.9(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4003
_cell_measurement_theta_min     2.64
_cell_measurement_theta_max     27.48
_cell_measurement_temperature     291(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.32
_exptl_crystal_size_min     0.30
_exptl_crystal_density_diffrn     1.968
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     696
_exptl_absorpt_coefficient_mu     2.659
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrystalClear; Rigaku, 2005)'
_exptl_absorpt_correction_T_min     0.35
_exptl_absorpt_correction_T_max     0.40
_exptl_special_details     ?
_diffrn_ambient_temperature     291(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Mercury2'
_diffrn_measurement_method     'CCD profile fitting'
_diffrn_detector_area_resol_mean     13.6612
_diffrn_reflns_number     12240
_diffrn_reflns_av_R_equivalents     0.0498
_diffrn_reflns_av_sigmaI/netI     0.0400
_diffrn_reflns_theta_min     2.64
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2758
_reflns_number_gt     2654
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0261
_refine_ls_R_factor_gt     0.0227
_refine_ls_wR_factor_gt     0.0472
_refine_ls_wR_factor_ref     0.0478
_refine_ls_goodness_of_fit_ref     1.014
_refine_ls_restrained_S_all     1.014
_refine_ls_number_reflns     2758
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0220P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.815
_refine_diff_density_min     -0.568
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0058(4)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
                             'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack     -0.06(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'
    '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'
_computing_data_collection     'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2005)'
_computing_data_reduction     'CrystalClear (Rigaku, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.6439(2) 0.5947(5) 0.57259(18) 0.0335(6) Uani d . 1 1 . .
    H H1 0.6716 0.7441 0.5884 0.040 Uiso d R 1 1 . .
    C C2 0.7118(2) 0.4106(6) 0.60808(17) 0.0354(6) Uani d . 1 1 . .
    H H2A 0.7167 0.4264 0.6706 0.042 Uiso d R 1 1 . .
    H H2B 0.6830 0.2620 0.5956 0.042 Uiso d R 1 1 . .
    C C3 0.8107(2) 0.4090(5) 0.47352(17) 0.0354(6) Uani d . 1 1 . .
    H H3A 0.7861 0.2598 0.4561 0.043 Uiso d R 1 1 . .
    H H3B 0.8779 0.4273 0.4506 0.043 Uiso d R 1 1 . .
    C C4 0.74363(19) 0.5910(6) 0.43714(17) 0.0337(6) Uani d . 1 1 . .
    H H4A 0.7720 0.7400 0.4495 0.040 Uiso d R 1 1 . .
    H H4B 0.7393 0.5741 0.3746 0.040 Uiso d R 1 1 . .
    C C5 0.5386(2) 0.5758(9) 0.6091(2) 0.0599(9) Uani d . 1 1 . .
    H H5A 0.5113 0.4285 0.5952 0.090 Uiso d R 1 1 . .
    H H5B 0.4972 0.6928 0.5842 0.090 Uiso d R 1 1 . .
    H H5C 0.5407 0.5942 0.6710 0.090 Uiso d R 1 1 . .
    Cd Cd1 0.893832(13) 0.92676(4) 0.763339(12) 0.03140(7) Uani d . 1 1 . .
    Cl Cl1 0.88902(5) 0.92559(11) 0.59419(4) 0.02782(12) Uani d . 1 1 . .
    Cl Cl2 0.71085(5) 0.90735(16) 0.77661(5) 0.04507(18) Uani d . 1 1 . .
    Cl Cl3 0.92925(5) 0.92619(13) 0.93032(4) 0.02815(13) Uani d . 1 1 . .
    Cl Cl4 1.08727(4) 0.91555(12) 0.74166(4) 0.02624(12) Uani d . 1 1 . .
    N N1 0.64182(16) 0.5756(5) 0.47552(14) 0.0314(5) Uani d . 1 1 . .
    H H1A 0.6134 0.4444 0.4617 0.041(8) Uiso d R 1 1 . .
    H H1B 0.6119 0.6750 0.4575 0.037(9) Uiso d R 1 1 . .
    N N2 0.81308(16) 0.4241(4) 0.56966(13) 0.0306(4) Uani d . 1 1 . .
    H H2C 0.8414 0.3201 0.5872 0.042(10) Uiso d R 1 1 . .
    H H2D 0.8433 0.5511 0.5842 0.025(7) Uiso d R 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 N1 . 1.500(3) ?
    C1 C2 . 1.510(4) ?
    C1 C5 . 1.517(4) ?
    C1 H1 . 0.9800 ?
    C2 N2 . 1.477(4) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C3 N2 . 1.484(3) ?
    C3 C4 . 1.500(4) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 N1 . 1.484(3) ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C5 H5A . 0.9600 ?
    C5 H5B . 0.9600 ?
    C5 H5C . 0.9600 ?
    Cd1 Cl2 . 2.4525(15) ?
    Cd1 Cl4 . 2.6032(14) ?
    Cd1 Cl1 . 2.6064(15) ?
    Cd1 Cl3 . 2.6152(15) ?
    Cd1 Cl4 4_756 2.8730(16) ?
    Cl4 Cd1 4_746 2.8730(16) ?
    N1 H1A . 0.8825 ?
    N1 H1B . 0.7586 ?
    N2 H2C . 0.7656 ?
    N2 H2D . 0.8743 ?
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
    _geom_angle_publ_flag
    N1 C1 C2 . . 108.6(2) ?
    N1 C1 C5 . . 110.3(2) ?
    C2 C1 C5 . . 111.7(3) ?
    N1 C1 H1 . . 108.8 ?
    C2 C1 H1 . . 108.7 ?
    C5 C1 H1 . . 108.8 ?
    N2 C2 C1 . . 111.4(2) ?
    N2 C2 H2A . . 109.4 ?
    C1 C2 H2A . . 109.4 ?
    N2 C2 H2B . . 109.4 ?
    C1 C2 H2B . . 109.3 ?
    H2A C2 H2B . . 108.0 ?
    N2 C3 C4 . . 110.1(2) ?
    N2 C3 H3A . . 109.7 ?
    C4 C3 H3A . . 109.6 ?
    N2 C3 H3B . . 109.7 ?
    C4 C3 H3B . . 109.7 ?
    H3A C3 H3B . . 108.1 ?
    N1 C4 C3 . . 110.7(2) ?
    N1 C4 H4A . . 109.5 ?
    C3 C4 H4A . . 109.4 ?
    N1 C4 H4B . . 109.6 ?
    C3 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 108.1 ?
    C1 C5 H5A . . 109.5 ?
    C1 C5 H5B . . 109.5 ?
    H5A C5 H5B . . 109.5 ?
    C1 C5 H5C . . 109.5 ?
    H5A C5 H5C . . 109.5 ?
    H5B C5 H5C . . 109.5 ?
    Cl2 Cd1 Cl4 . . 175.15(3) ?
    Cl2 Cd1 Cl1 . . 93.36(2) ?
    Cl4 Cd1 Cl1 . . 84.04(2) ?
    Cl2 Cd1 Cl3 . . 95.61(3) ?
    Cl4 Cd1 Cl3 . . 86.96(2) ?
    Cl1 Cd1 Cl3 . . 171.00(2) ?
    Cl2 Cd1 Cl4 . 4_756 97.80(3) ?
    Cl4 Cd1 Cl4 . 4_756 86.253(18) ?
    Cl1 Cd1 Cl4 . 4_756 88.740(19) ?
    Cl3 Cd1 Cl4 . 4_756 90.67(2) ?
    Cd1 Cl4 Cd1 . 4_746 96.63(2) ?
    C4 N1 C1 . . 112.1(2) ?
    C4 N1 H1A . . 110.5 ?
    C1 N1 H1A . . 108.3 ?
    C4 N1 H1B . . 106.8 ?
    C1 N1 H1B . . 108.5 ?
    H1A N1 H1B . . 110.6 ?
    C2 N2 C3 . . 112.1(2) ?
    C2 N2 H2C . . 105.5 ?
    C3 N2 H2C . . 108.3 ?
    C2 N2 H2D . . 111.4 ?
    C3 N2 H2D . . 108.4 ?
    H2C N2 H2D . . 111.0 ?
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
    N1 H1A Cl3 2_664 0.88 2.29 3.164(3) 169
    N1 H1B Cl3 2_674 0.76 2.43 3.145(3) 157
    N2 H2C Cl1 1_545 0.77 2.40 3.112(3) 156
    N2 H2D Cl1 . 0.87 2.28 3.128(3) 163
data_global
_journal_date_recd_electronic     2014-03-05
_journal_date_accepted     2014-03-25
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2014
_journal_volume     70
_journal_issue      5
_journal_page_first     445
_journal_page_last     448
_journal_paper_category     FA
_journal_paper_doi     10.1107/S205322961400655X
_journal_coeditor_code     WQ3059
_publ_contact_author_name     'De-Hong Wu'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering
Southeast University
Nanjing 210096
People's Republic of China
;
_publ_contact_author_email     wudehong@seu.edu.cn
_publ_contact_author_fax     '(+86)-25-52090626'
_publ_contact_author_phone     '(+86)-25-52090626'
_publ_section_title
;
A one-dimensional ladder-like six-coordinate cadmium polymer:
catena-poly[bis[(S)-2-methylpiperazine-1,4-diium]
[bis[trichloridocadmium(II)]-di-μ₃-chlorido]]
;
loop_
    _publ_author_name
    _publ_author_address
    'Wu, De-Hong'
;
College of Chemistry and Chemical Engineering
Southeast University
Nanjing 210096
People's Republic of China
;
_publ_section_synopsis
;
An organic--inorganic hybrid complex consists of hydrogen-bonded
2-methylpiperazinediium cations in the presence of one-dimensional polymeric
{[CdCl₃(μ₃-Cl)₃]²⁻}ₙ anions. The CdII centres are
hexacoordinated by three terminal chlorides and three bridging chlorides and
have a slightly distorted octahedral arrangement. [OK?]
;
