Synthesis and crystal structure of selenocyanato bridged two dimensional supramolecular coordination compounds of cadmium(ii)Electronic supplementary information (ESI) available: Coreyâ€“Paulingâ€“Koltun diagram of 2. See http://www.rsc.org/suppdata/dt/b1/b101064f/
Maji, Tapas Kumar; Sain, Saugata; Mostafa, Golam; Das, Debasis; Lu, Tian-Huey; Chaudhuri, Nirmalendu Ray; Journal of the Chemical Society, Dalton Transactions  (2001) 3149–; doi:10.1039/b101064f

data_7010611
_publ_section_title
;
 Synthesis and crystal structure of selenocyanato bridged two
 dimensional supramolecular coordination compounds of
 cadmium(ii)Electronic supplementary information (ESI) available:
 Corey\^a&#x20AC;&#x201C;Pauling\^a&#x20AC;&#x201C;Koltun diagram of 2.
 See http://www.rsc.org/suppdata/dt/b1/b101064f/
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3149
_journal_paper_doi               10.1039/b101064f
_journal_year                    2001
_chemical_formula_sum            'C5.5 H9.5 Cd N3.5 Se2'
_chemical_formula_weight         394.99
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.396(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2970(10)
_cell_length_b                   7.9377(9)
_cell_length_c                   17.184(2)
_cell_measurement_temperature    297(2)
_cell_volume                     1130.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6965
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    8.327
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3854
_reflns_number_total             4630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101064f.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_formula_sum        'C5.50 H9.50 Cd N3.50 Se2'
_cod_database_code               7010611