Bis(μ-3,5-di-<i>tert</i>-butylcatecholato-<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^)bis[tris(pyridine-<i>N</i>)cadmium(II)] dipyridine solvate
Fukin, Georgy K.; Zakharov, Lev N.; Maslennikov, Stanislav V.; Piskunov, Alexander V.; Cherkasov, Vladimir K.; Acta Crystallographica Section C 57 (2001) 1020–1021; doi:10.1107/S010827010100854X

data_2012172
_publ_section_title
;Bis(\m-3,5-di-<i>tert</i>-butylcatecholato-<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^)bis[tris(pyridine-<i>N</i>)cadmium(II)]
 dipyridine solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1020
_journal_page_last               1021
_journal_paper_doi               10.1107/S010827010100854X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C58 H70 Cd2 N6 O4 , 2C5 H5 N'
_chemical_formula_structural     '[Cd2 (C5 H5 N)6 (C14 H20 O2)2] , 2C5 H5 N'
_chemical_formula_sum            'C68 H80 Cd2 N8 O4'
_chemical_formula_weight         1298.22
_chemical_name_systematic
;bis(\m-3,5-di-tert-butylcatecholato-O^1^:O^1^,O^2^)bis[tripyridinecadmium(II)]
dipyridine
 solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.051(7)
_cell_angle_beta                 108.916(6)
_cell_angle_gamma                111.094(6)
_cell_formula_units_Z            3
_cell_length_a                   15.743(5)
_cell_length_b                   17.549(6)
_cell_length_c                   19.945(7)
_cell_measurement_reflns_used    95
_cell_measurement_temperature    110.0(10)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     4806(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      110.0(10)
_diffrn_measured_fraction_theta_full .973
_diffrn_measured_fraction_theta_max .973
_diffrn_measurement_device       'Bruker SMART-1000 CCD area-detector'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .064
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55993
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        'variation +-0.5'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .717
_exptl_absorpt_correction_T_max  .931
_exptl_absorpt_correction_T_min  .456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .1
_refine_diff_density_max         4.885
_refine_diff_density_min         -1.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           block-diagonal
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         27455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .964
_refine_ls_R_factor_all          .089
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .045
_refine_ls_shift/su_mean         .008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0665P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .133
_reflns_number_gt                16608
_reflns_number_total             27455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1076.cif
_cod_data_source_block           I
_cod_database_code               2012172
_cod_database_fobs_code          2012172