A New Inclusion Compound Consisting of 2D Coordination Layers of [Cd(SCN)2]∞ and Pillars of Isonicotinamide Dimers
Ryo Sekiya; Shin-ichi Nishikiori; Chemistry Letters 34 (2005) 1076–; doi:10.1246/cl.2005.1076

data_8000048
_publ_section_title
;
 A New Inclusion Compound Consisting of 2D Coordination Layers of
 [Cd(SCN)2]\\infty and Pillars of Isonicotinamide Dimers
;
_journal_issue                   8
_journal_name_full               'Chemistry Letters'
_journal_page_first              1076
_journal_paper_doi               10.1246/cl.2005.1076
_journal_volume                  34
_journal_year                    2005
_chemical_formula_sum            'C21 H16 Cd Cl N6 O2 S2'
_chemical_formula_weight         596.4
_chemical_name_systematic
;
catena-bis(N-isonicotinamide)cadmium(II)
-bis(/m-thiocyanato-N,N',S,S')(9,10-dichloroanthracene)
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-04-18T17:02:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.459(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.2770(16)
_cell_length_b                   9.9276(4)
_cell_length_c                   16.2019(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      1.39
_cell_volume                     4705.7(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11907
_diffrn_reflns_theta_max         29.9
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9440
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6663
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+7.0612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1152
_refine_ls_wR_factor_obs         0.1115
_reflns_number_gt                5903
_reflns_number_total             6663
_reflns_threshold_expression     >2sigma(I)
_cod_original_formula_sum        'C21 H16 Cd1 Cl1 N6 O2 S2'
_cod_database_code               8000048