A novel thiocyanate-bridged dinuclear cadmium(II) complex: di-μ-thiocyanato-bis((methanol){4-nitro-2-[2-(dimethylamino)ethyliminomethyl]phenolato}cadmium(II))
You, Zhong-Lu; Zhu, Hai-Liang; Acta Crystallographica Section C 61 (2005) m397–m399; doi:10.1107/S0108270105021906

data_2015067
_publ_section_title
;A novel thiocyanate-bridged dinuclear cadmium(II) complex:
 di-\m-thiocyanato-bis((methanol){4-nitro-2-[2-(dimethylamino)ethyliminomethyl]phenolato}cadmium(II))
;
_journal_coeditor_code           SK1859
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m397
_journal_page_last               m399
_journal_paper_doi               10.1107/S0108270105021906
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd2 (C11 H14 N3 O2)2 (N C S)2 (C H4O)2]'
_chemical_formula_moiety         'C26 H36 Cd2 N8 O8 S2'
_chemical_formula_sum            'C26 H36 Cd2 N8 O8 S2'
_chemical_formula_weight         877.55
_chemical_name_systematic
;
di-\m-thiocyanato-bis((methanol){4-nitro-2-[2-
(dimethylamino)ethyliminomethyl]phenolato}cadmium(II)]
;
_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                110.019(2)
_cell_angle_beta                 92.705(2)
_cell_angle_gamma                91.482(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2860(10)
_cell_length_b                   8.9460(10)
_cell_length_c                   11.971(2)
_cell_measurement_reflns_used    5707
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.42
_cell_volume                     832.0(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7155
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.8557
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.034P)^2^+0.1681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                3559
_reflns_number_total             3686
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1859.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015067
_cod_database_fobs_code          2015067