Di-μ~3~-acetato-bis{μ-6,6'-diethoxy-2,2'-[propane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}dicadmiumdisodium ethanol 0.67-solvate
Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m1548–m1549; doi:10.1107/S1600536812047356

data_2237073
_publ_section_title
;
 Di-\m~3~-acetato-bis{\m-6,6'-diethoxy-2,2'-[propane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}dicadmiumdisodium
 ethanol 0.67-solvate
;
_journal_coeditor_code           XU5642
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1548
_journal_page_last               m1549
_journal_paper_doi               10.1107/S1600536812047356
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cd2 Na2 (C2 H3 O2)2 (C21 H24 N2 O4)2], 0.67C2 H6 O'
_chemical_formula_moiety         'C46 H54 Cd2 N4 Na2 O12, 0.67(C2 H6 O)'
_chemical_formula_sum            'C47.33 H58 Cd2 N4 Na2 O12.67'
_chemical_formula_weight         1156.42
_chemical_name_systematic
;
Di-\m~3~-acetato-bis{\m-6,6'-diethoxy-2,2'-[propane-1,2-
diylbis(nitrilomethanylylidene)]diphenolato}dicadmiumdisodium
ethanol 0.67-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.359(2)
_cell_angle_beta                 71.551(2)
_cell_angle_gamma                89.253(2)
_cell_formula_units_Z            3
_cell_length_a                   13.3568(8)
_cell_length_b                   15.0271(9)
_cell_length_c                   20.7493(13)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2903
_cell_measurement_theta_min      2.2662
_cell_volume                     3725.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35751
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_correction_T_min  0.8720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.209
_refine_diff_density_min         -1.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         17030
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+10.7280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                14709
_reflns_number_total             17030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5642.cif
_cod_data_source_block           I
_cod_database_code               2237073
_cod_database_fobs_code          2237073