Bis(1,2-di-4-pyridylethane-<i>N</i>:<i>N</i>')cadmium(II) Tetracyanonickelate(II) <i>m</i>-Xylene Solvate
Güneş, B.; Soylu, H.; Özbey, S.; Tufan, Y.; Karacan, N.; Acta Crystallographica Section C 52 (1996) 2425–2427; doi:10.1107/S0108270196005380

data_2005518
_publ_section_title
;
 Bis(1,2-di-4-pyridylethane-<i>N</i>:<i>N</i>')cadmium(II)
 Tetracyanonickelate(II) <i>m</i>-Xylene Solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2425
_journal_page_last               2427
_journal_paper_doi               10.1107/S0108270196005380
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cd1 (C12 H12 N2)2][Ni (C N)4], 2C8 H10'
_chemical_formula_sum            'C44 H44 Cd N8 Ni'
_chemical_formula_weight         855.98
_chemical_name_systematic
;
Bis(1,2-bis(4-pyridyl)ethane)cadmium(II) Tetracyanonickelate(II) -m-Xylene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 103.552(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.510(1)
_cell_length_b                   10.438(1)
_cell_length_c                   19.012(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      7
_cell_volume                     2027.6(4)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5291
_diffrn_reflns_theta_max         30.37
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      1.420
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.495
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     1
_refine_ls_restrained_S_obs      1.516
_refine_ls_R_factor_obs          0.0542
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0258P)^2^ + 4.9089P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1189
_reflns_number_observed          2563
_reflns_number_total             5142
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1143.cif
_cod_data_source_block           I
_cod_original_cell_volume        2027.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H44 Cd N8 Ni1'
_cod_database_code               2005518