‘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_7203222
_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            'Cl4 Co3 H54 N33'
_chemical_formula_weight         835.35
_chemical_melting_point          472
_chemical_name_systematic
;
hexaamminecobalt(III) chloride diazide
;
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_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            2
_cell_length_a                   7.1150(10)
_cell_length_b                   10.121(2)
_cell_length_c                   23.154(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.871
_cell_measurement_theta_min      9.939
_cell_volume                     1667.3(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            877
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.808
_refine_ls_shift/su_mean         0.059
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+2.3063P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                782
_reflns_number_total             872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516629b.txt
_cod_data_source_block           abrit28
_cod_original_sg_symbol_H-M      I222
_cod_original_formula_sum        'H54 Cl4 Co3 N33'
_cod_database_code               7203222