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_7010610
_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            'C7 H15 Cd N5 Se2'
_chemical_formula_weight         439.56
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.357(2)
_cell_length_b                   12.311(2)
_cell_length_c                   19.422(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2715.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3096
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    6.950
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_F_000             1664
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.00298(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_obs          0.0392
_refine_ls_shift/esd_max         0.751
_refine_ls_shift/esd_mean        0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+6.4245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0933
_refine_ls_wR_factor_obs         0.0832
_reflns_number_observed          2076
_reflns_number_total             3096
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101064f.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+6.4245P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0383P)^2^+6.4245P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2715.3(8)
_cod_database_code               7010610