Poly[ethane-1,2-diammonium tetra-μ-chlorido-cadmate(II)]
Lamhamdi, Abdellatif; Mejdoubi, Elmiloud; Fejfarová, Karla; Dušek, Michal; El Bali, Brahim; Acta Crystallographica Section E 65 (2009) m215–m216; doi:10.1107/S1600536809002025

data_2220938
_publ_section_title
;
 Poly[ethane-1,2-diammonium tetra-\m-chlorido-cadmate(II)]
;
_journal_coeditor_code           WM2213
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m215
_journal_page_last               m216
_journal_paper_doi               10.1107/S1600536809002025
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C2 H10 N2) [Cd Cl4]'
_chemical_formula_moiety         'C2 H10 N2 2+, Cd Cl4 2-'
_chemical_formula_structural     '(C2 H10 N2)(Cd Cl4)'
_chemical_formula_sum            'C2 H10 Cd Cl4 N2'
_chemical_formula_weight         316.3
_chemical_name_systematic
;
Poly[ethane-1,2-diammonium tetra-\m-chlorido-cadmate(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.791(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6205(5)
_cell_length_b                   7.3425(8)
_cell_length_c                   7.2937(7)
_cell_measurement_reflns_used    5814
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.4980
_cell_measurement_theta_min      2.7676
_cell_volume                     461.11(7)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2007)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2007)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 20.7491
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Oxford Diffraction Gemini diffractometer with Atlas CCD detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0067
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6603
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2008). The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    3.453
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[implemented in CrysAlis RED (Oxford Diffraction, 2008), according to
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.2776(4)
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       162E1(8)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    20
_refine_ls_number_parameters     44
_refine_ls_number_reflns         960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0111
_refine_ls_R_factor_gt           0.0098
_refine_ls_shift/su_max          0.0135
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0004I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0269
_refine_ls_wR_factor_ref         0.0273
_reflns_number_gt                899
_reflns_number_total             960
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2213.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C2 H10 Cd1 Cl4 N2'
_cod_database_code               2220938
_cod_database_fobs_code          2220938