Structural, magnetic, high-frequency and high-field EPR investigation of double-stranded heterometallic [{Ni(en)2}2(µ-NCS)4Cd(NCS)2]n·nCH3CN polymer self-assembled from cadmium oxide, nickel thiocyanate and ethylenediamine
Nesterova, Oksana V.; Petrusenko, Svitlana R.; Kokozay, Vladimir N.; Skelton, Brian W.; Jezierska, Julia; Linert, Wolfgang; Ozarowski, Andrew; Dalton Transactions  (2008) 1431–1436; doi:10.1039/b713252b

data_7003158
_publ_section_title
;
 Structural, magnetic, high-frequency and high-field EPR investigation
 of double-stranded heterometallic
 [{Ni(en)2}2(&#x00B5;-NCS)4Cd(NCS)2]n&#x00B7;nCH3CN polymer
 self-assembled from cadmium oxide, nickel thiocyanate and
 ethylenediamine
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1431
_journal_page_last               1436
_journal_paper_doi               10.1039/b713252b
_journal_year                    2008
_chemical_formula_moiety         'C14 H32 Cd1 N14 Ni2 S6, C2 H3 N'
_chemical_formula_sum            'C16 H35 Cd N15 Ni2 S6'
_chemical_formula_weight         859.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.873(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.458(2)
_cell_length_b                   16.955(3)
_cell_length_c                   14.681(3)
_cell_measurement_reflns_used    5052
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.35
_cell_volume                     3348.1(10)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .059
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30952
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.152
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            mauve
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .21
_refine_diff_density_max         2.733
_refine_diff_density_min         -1.009
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.198
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .122
_refine_ls_wR_factor_ref         .122
_reflns_d_resolution_high        .732
_reflns_d_resolution_low         11.071
_reflns_Friedel_coverage         0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                8289
_reflns_number_total             8289
_reflns_threshold_expression     'I > 2.00 sig(I)'
_cod_data_source_file            b713252b.txt
_cod_data_source_block           po272
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C16 H35 Cd1 N15 Ni2 S6'
_cod_database_code               7003158