Variations in Catenation Behavior in Aromatic Guest Clathrates Containing Rigid Host Entitiesp-Xylylenediamine (p-xda) and Tetracyanonickelate(II) Linking Octahedral Cadmium(II) in [Cd(p-xda)nNi(CN)4] Host (n= 1, 1.5, or 2) and the Related Complex [Cd(C6H5NH2)2(p-xda)Ni(CN)4]
Hidetaka Yuge; Yohsuke Noda; Toschitake Iwamoto; Inorganic Chemistry 35 (1996) 1842–1848; doi:10.1021/ic950382n

data_4324030
_publ_section_title
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 Variations in Catenation Behavior in Aromatic Guest Clathrates Containing
 Rigid Host Entitiesp-Xylylenediamine (p-xda) and Tetracyanonickelate(II)
 Linking Octahedral Cadmium(II) in [Cd(p-xda)nNi(CN)4] Host (n= 1, 1.5, or
 2) and the Related Complex [Cd(C6H5NH2)2(p-xda)Ni(CN)4]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1842
_journal_page_last               1848
_journal_paper_doi               10.1021/ic950382n
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'C12 H12 Cd N6 Ni, (C7 H9 N)'
_chemical_formula_structural     'Cd (C4 N4 Ni) (C8 H12 N2) (C7 H9 N)'
_chemical_formula_sum            'C19 H21 Cd N7 Ni'
_chemical_formula_weight         518.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.61(2)
_cell_angle_beta                 91.72(2)
_cell_angle_gamma                90.17(2)
_cell_formula_units_Z            1
_cell_length_a                   6.960(2)
_cell_length_b                   7.718(2)
_cell_length_c                   9.693(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.50
_cell_measurement_theta_min      17.20
_cell_volume                     520.4(2)
_diffrn_measurement_device       'RIGAKU AFC5R diffractometer'
_diffrn_measurement_method       '2\q-\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.006
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3356
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_meas      1.64(1)
_exptl_crystal_density_method    'flotation in mesitylene-bromoform'
_exptl_crystal_description       block-like
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.884
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2751
_refine_ls_R_factor_obs          0.0298
_refine_ls_shift/esd_max         0.165
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(Fo)+0.002Fo^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0480
_reflns_number_observed          2751
_reflns_number_total             2971
_reflns_observed_criterion       >4sigma(F)
_cod_data_source_file            ic950382n_1.cif
_cod_data_source_block           compound_(1)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/(\s^2^(Fo)+0.002Fo^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/(\s^2^(Fo)+0.002Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4324030