Crystal structure of a mixed-ligand dinuclear Ba—Zn complex with 2-methoxyethanol having triphenylacetate and chloride bridges
Utko, Józef; Sobocińska, Maria; Dobrzyńska, Danuta; Lis, Tadeusz; Acta Crystallographica Section E 71 (2015) 791–794; doi:10.1107/S2056989015011226

data_2240850
_publ_section_title
;
 Crystal structure of a mixed-ligand dinuclear Ba---Zn complex with
 2-methoxyethanol having triphenylacetate and chloride bridges
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              791
_journal_page_last               794
_journal_paper_doi               10.1107/S2056989015011226
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ba Zn (C20 H15 O2)2 Cl2 (C3 H8 O2)4]'
_chemical_formula_moiety         'C52 H62 Ba Cl2 O12 Zn'
_chemical_formula_sum            'C52 H62 Ba Cl2 O12 Zn'
_chemical_formula_weight         1152.62
_chemical_name_systematic
\m-Chlorido-1:2\k^2^<i>Cl</i>:<i>Cl</i>-chlorido-2\k<i>Cl</i>-bis(2-methoxyethanol-1\k<i>O</i>)bis(2-methoxyethanol-1\k^2^<i>O</i>,<i>O</i>')bis(\m-triphenylacetato-1:2\k^2^<i>O</i>:<i>O</i>')bariumzinc
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                89.62(3)
_cell_angle_beta                 89.26(3)
_cell_angle_gamma                82.73(3)
_cell_formula_units_Z            2
_cell_length_a                   9.706(3)
_cell_length_b                   10.643(3)
_cell_length_c                   25.073(6)
_cell_measurement_reflns_used    17769
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     2569.0(13)
_computing_cell_refinement
;
CrysAlis CCD  (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis CCD  (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD '
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24098
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2010), based on expressions derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.566
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         12296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0640P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                10742
_reflns_number_total             12296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2332sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2569.0(12)
_cod_database_code               2240850
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.759
_shelx_hkl_checksum              18948
_shelx_res_checksum              89921
_shelxl_version_number           20.13
_cod_database_fobs_code 2240850