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_4324033
_publ_section_title
;
 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         'C20 H24 Cd N8 Ni, (C9 H7 N)'
_chemical_formula_structural     'Cd (C4 N4 Ni) (C8 H12 N2)2 (C9 H7 N)'
_chemical_formula_sum            'C29 H31 Cd N9 Ni'
_chemical_formula_weight         676.73
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.64(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.505(1)
_cell_length_b                   17.737(1)
_cell_length_c                   10.106(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.41
_cell_measurement_theta_min      16.40
_cell_volume                     1487.6(3)
_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  0.005
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4842
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_meas      1.50(1)
_exptl_crystal_density_method    'flotation in mesitylene-bromoform'
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.379
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3430
_refine_ls_R_factor_obs          0.0422
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(Fo)+0.0003Fo^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0474
_reflns_number_observed          3430
_reflns_number_total             4150
_reflns_observed_criterion       >4sigma(F)
_cod_data_source_file            ic950382n_4.cif
_cod_data_source_block           compound_(3b)
_cod_depositor_comments
;
 Correcting the _chemical_formula_sum data item value by changing it from
 'C29 H31 Cd N10' to 'C29 H31 Cd N9 Ni'.

 Antanas Vaitkus,
 2017-09-22

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/(\s^2^(Fo)+0.0003Fo^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)+0.0003Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1487.5(3)
_cod_original_formula_sum        'C29 H31 Cd N9 N'
_cod_database_code               4324033