‘Rings and rectangles’ mediated through weak interactions in ionic solids: Synthesis and packing analysis of [Co(NH3)6]Cl2SeCN and [Co(NH3)6]3Cl4(N3)5 in the crystalline state
Pal Sharma, Raj; Bala, Ritu; Sharma, Rajni; Venugopalan, Paloth; CrystEngComm 8 (2006) 215–; doi:10.1039/b516629b

data_7203221
_publ_section_title
;
 &#x2018;Rings and rectangles&#x2019; mediated through weak
 interactions in ionic solids: Synthesis and packing analysis of
 [Co(NH3)6]Cl2SeCN and [Co(NH3)6]3Cl4(N3)5 in the crystalline state
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              215
_journal_paper_doi               10.1039/b516629b
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C H18 Cl2 Co N7 Se'
_chemical_formula_weight         337.01
_chemical_melting_point          458
_chemical_name_common
'hexaamminecobalt(iii) dichloride selenocaynide'
_chemical_name_systematic
;
hexaamminecobalt(III) dichloride selenocaynide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Manual edit of SHELXL-97 cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9480(10)
_cell_length_b                   7.3340(10)
_cell_length_c                   13.8490(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.017
_cell_measurement_theta_min      10.479
_cell_volume                     1188.5(2)
_computing_cell_refinement       'XSCANS (Siemens)'
_computing_data_collection       'XSCANS (Siemens)'
_computing_data_reduction        'XSCANS (Siemens)'
_computing_molecular_graphics    'XP (Siemens)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'siemens P4'
_diffrn_measurement_method       '2/q/\q scans'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1184
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.926
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0061(4)
_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_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+9.4033P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                1059
_reflns_number_total             1128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516629b.txt
_cod_data_source_block           absrp6
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7203221