Crystal structure and dynamic properties of a bimetallic cyano complex Cd(C4H8O2)Cu(CN)3 with an interpenetrating 3D framework containing a 1,4-dioxane bridging ligand as a rotor.
Sato, Naoki; Nishikiori, Shin-Ichi; Dalton transactions (Cambridge, England : 2003)  (2007) 1115–1119; doi:10.1039/b617894d

data_7005202
_publ_section_title
;
 Crystal structure and dynamic properties of a bimetallic cyano complex
 Cd(C4H8O2)Cu(CN)3 with an interpenetrating 3D framework containing a
 1,4-dioxane bridging ligand as a rotor.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1115
_journal_page_last               1119
_journal_paper_doi               10.1039/b617894d
_journal_year                    2007
_chemical_formula_moiety         'C7 H8 Cd Cu N3 O2'
_chemical_formula_sum            'C7 H8 Cd Cu N3 O2'
_chemical_formula_weight         342.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.073(4)
_cell_length_b                   9.073(4)
_cell_length_c                   7.607(5)
_cell_measurement_reflns_used    11516
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      3.74
_cell_volume                     542.3(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710688
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7138
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    3.898
_exptl_absorpt_correction_T_max  0.42209
_exptl_absorpt_correction_T_min  0.24515
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Numabs (Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.401
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0363P)^2^+0.7837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                332
_reflns_number_total             392
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b617894d.txt
_cod_data_source_block           she
_cod_database_code               7005202