Di-μ-chlorido-bis[bis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')cadmium(II)] dichloride
Näther, Christian; Jess, Inke; Acta Crystallographica Section E 66 (2010) m98–; doi:10.1107/S1600536809054804

data_2224803
_publ_section_title
;
 Di-\m-chlorido-bis[bis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
 dichloride
;
_journal_coeditor_code           WM2291
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m98
_journal_paper_doi               10.1107/S1600536809054804
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd2 Cl2 (C2 H8 N2)4] Cl2'
_chemical_formula_moiety         'C8 H32 Cd2 Cl2 N8 2+, 2(Cl -)'
_chemical_formula_sum            'C8 H32 Cd2 Cl4 N8'
_chemical_formula_weight         607.02
_chemical_name_systematic
;
Di-\m-chlorido-bis[bis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
dichloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.621(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3869(8)
_cell_length_b                   11.3143(10)
_cell_length_c                   14.8255(19)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1070.2(2)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1992)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       '\f scan'
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6562
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.488
_refine_ls_extinction_coef       0.0088(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.1639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                2699
_reflns_number_total             3110
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2291.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224803
_cod_database_fobs_code          2224803