Bis{μ-2-[(dimethylamino)methyl]benzenetellurolato}bis[chloridopalladium(II)] dichloromethane hemisolvate
Butcher, Ray J.; Chakravorty, Tapash; Singh, Harkesh B.; Acta Crystallographica Section E 68 (2012) m141–m142; doi:10.1107/S1600536812000104

data_2233540
_publ_section_title
;
 Bis{\m-2-[(dimethylamino)methyl]benzenetellurolato}bis[chloridopalladium(II)]
 dichloromethane hemisolvate
;
_journal_coeditor_code           JJ2116
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m141
_journal_page_last               m142
_journal_paper_doi               10.1107/S1600536812000104
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd2 (C9 H12 N Te)2 Cl2], 0.5C H2 Cl2'
_chemical_formula_moiety         'C18 H24 Cl2 N2 Pd2 Te2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C18.5 H25 Cl3 N2 Pd2 Te2'
_chemical_formula_weight         849.75
_chemical_name_systematic
;
Bis{\m-2-[(dimethylamino)methyl]benzenetellurolato}bis[chloridopalladium(II)]
dichloromethane hemisolvate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.035(2)
_cell_length_b                   14.842(2)
_cell_length_c                   12.3188(16)
_cell_measurement_reflns_used    9437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.74
_cell_volume                     2566.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36521
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    3.950
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.119
_refine_diff_density_min         -0.900
_refine_ls_abs_structure_details 'Flack (1983), 2355 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0392
_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/[\s^2^(Fo^2^)+(0.0501P)^2^+22.7234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                5148
_reflns_number_total             5506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jj2116.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-05-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C37 H50 Cl6 N4 Pd4 Te4'
_cod_original_formula_weight         1699.51
_cod_original_formula_moiety         '2(C18 H24 Cl2 N2 Pd2 Te2), C H2 Cl2'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2566.0(6)
_cod_database_code               2233540