A two-dimensional polydodecameric water‒chloride cluster enfolding (Hg‒Cl‒Hg)+concealed cascade cryptate
Pati, Anita; Athilakshmi, Jeyaraman; Ramkumar, Venkatachalam; Chand, Dillip Kumar; CrystEngComm 16 (2014) 6827–; doi:10.1039/C4CE00802B

data_7217343
_publ_section_title
;
 A two-dimensional polydodecameric water--chloride cluster enfolding
 (Hg--Cl--Hg)+concealed cascade cryptate
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              6827
_journal_paper_doi               10.1039/C4CE00802B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '2(C27 H36 Cl Hg N4), Cl, 2(H2 O)'
_chemical_formula_sum            'C54 H76 Cl3 Hg2 N8 O2'
_chemical_formula_weight         1376.76
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.10(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.052(9)
_cell_length_b                   21.298(12)
_cell_length_c                   8.932(5)
_cell_measurement_reflns_used    3955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.57
_cell_volume                     3015(3)
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-97 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15883
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.602
_exptl_absorpt_coefficient_mu    5.262
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRuker,2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.552
_refine_diff_density_min         -4.815
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1917P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.3047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2762
_reflns_number_total             5040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7216197
_cod_data_source_file            c4ce00802b2.cif
_cod_data_source_block           new
_cod_database_code               7217343
_shelx_estimated_absorpt_t_min   0.260
_shelx_estimated_absorpt_t_max   0.451
_shelxl_version_number           2013-4
_shelx_res_checksum              54355