Di-μ-bromo-2κ^2^<i>Br</i>:2'κ^2^<i>Br</i>-bis[bis(μ-acetylacetonato-1κ<i>O</i>:2κ<i>O</i>')bromo-2κ<i>Br</i>-bis(tetrahydrofuran-1κ<i>O</i>)cadmium(II)nickel(II)]
Döring, Manfred; Hahn, Gabriela; Imhof, Wolfgang; Acta Crystallographica Section E 62 (2006) m429–m431; doi:10.1107/S1600536806003643

data_2208265
_publ_section_title
Di-\m-bromo-2\k^2^<i>Br</i>:2'\k^2^<i>Br</i>-bis[bis(\m-acetylacetonato-1\k<i>O</i>:2\k<i>O</i>')bromo-2\k<i>Br</i>-bis(tetrahydrofuran-1\k<i>O</i>)cadmium(II)nickel(II)]
_journal_coeditor_code           BT6810
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m429
_journal_page_last               m431
_journal_paper_doi               10.1107/S1600536806003643
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd2 Ni2 Br4 (C5 H7 O2)4 (C4 H8 O)4]'
_chemical_formula_moiety         'C36 H60 Br4 Cd2 Ni2 O12'
_chemical_formula_sum            'C36 H60 Br4 Cd2 Ni2 O12'
_chemical_formula_weight         1346.68
_chemical_name_systematic
;
Di-\m-bromo-2\k^2^Br:2'\k^2^Br-bis[bis(\m-acetylacetonato-1\kO:2\kO')bromo-
2\kBr-bis(tetrahydrofuran-1\kO)cadmium(II)nickel(II)]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.143(3)
_cell_length_b                   11.378(12)
_cell_length_c                   21.483(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      18.69
_cell_volume                     2444(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5686
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        -2.4
_diffrn_standards_interval_time  600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.943
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.908
_refine_diff_density_min         -2.017
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0667
_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^)+(0.1177P)^2^+10.9432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1950
_reflns_number_observed          4378
_reflns_number_total             5544
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bt6810.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208265