Crystal structure of [m-11,23-dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.19,13]-3,7,15,19-tetracyanomethyltetracosa-1(24),-9(25),10,12,21,23-hexaene-25,26-diolato-k8N3,N7,O25,O26:N15,N19,O25,O26]-bis[(acetato-k2O,O')cadmium(II)] hydrate, Cd2(C36H46N8O2)(CH3COO)2 · 0.8H2O
Huan-Huan Chen; Dao-Cheng Xia; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 713–; doi:

data_8102540
_publ_section_title
;
 Crystal structure of
 [m-11,23-dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.19,13]-3,7,15,19-tetracyanomethyltetracosa-1(24),-9(25),10,12,21,23-hexaene-25,26-diolato-k8N3,N7,O25,O26:N15,N19,O25,O26]-bis[(acetato-k2O,O')cadmium(II)]
 hydrate, Cd2(C36H46N8O2)(CH3COO)2 &#x00B7; 0.8H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              713
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'Cd2 C40 H52 N8 O6,0.8O'
_chemical_formula_sum            'C40 H52 Cd2 N8 O6.8'
_chemical_formula_weight         978.50
_chemical_melting_point          ?
_chemical_name_common
;            
[\m-11,23-Dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.1
^9,13^]-3,7,15,19-tetracyanomethyl
tetracosa-1(24),-9(25),10,12,21,23-hexaene-25,26-diolato
\k^8^N^3^,N^7^,O^25^,O^26^:N^15^,N^19^,O^25^,O^26^] -bis[(acetic-\k^2^O
O')cadmium(II)] Cd2(C36H46N8O2)(CH3COO)2.0.8H2O
;
_chemical_name_systematic
;
[\m-11,23-Dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.1
^9,13^]-3,7,15,19-tetracyanomethyl
tetracosa-1(24),-9(25),10,12,21,23-hexaene-25,26-diolato
\k^8^N^3^,N^7^,O^25^,O^26^:N^15^,N^19^,O^25^,O^26^] -bis[(acetic-\k^2^O
O')cadmium(II)] Cd2(C36H46N8O2)(CH3COO)2.0.8H2O
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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            9
_cell_length_a                   31.459(13)
_cell_length_b                   31.459(13)
_cell_length_c                   12.33(3)
_cell_measurement_reflns_used    5850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.380
_cell_measurement_theta_min      3.15
_cell_volume                     10568(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [4]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [5]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27271
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.38
_diffrn_reflns_theta_min         4.27
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Oxford Diffraction: CrysAlis [4].
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4486
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                4178
_reflns_number_total             5850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2752.cff
_cod_data_source_block           mm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        10568(26)
_cod_original_sg_symbol_Hall     '-R 3 '
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C40 H52 Cd2 N8 O6.80'
_cod_database_code               8102540