A highly selective, Hg2+ triggered hydrogelation: modulation of morphology by chemical stimuli
Biswa Nath Ghosh; Sandip Bhowmik; Prasenjit Mal; Kari Rissanen; Chem.Commun. 50 (2014) 734–; doi:10.1039/c3cc47591c

data_7110234
_publ_section_title
;
 A highly selective, Hg2+ triggered hydrogelation: modulation of
 morphology by chemical stimuli
;
_journal_name_full               Chem.Commun.
_journal_page_first              734
_journal_paper_doi               10.1039/c3cc47591c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C27 H20 Cl2 Hg N4'
_chemical_formula_sum            'C27 H20 Cl2 Hg N4'
_chemical_formula_weight         671.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.035(5)
_cell_angle_beta                 69.904(6)
_cell_angle_gamma                83.819(7)
_cell_formula_units_Z            2
_cell_length_a                   9.2217(10)
_cell_length_b                   10.8168(12)
_cell_length_c                   13.0876(17)
_cell_measurement_reflns_used    2263
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     1184.2(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2002 (Burla, 2003)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6906
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    6.749
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0153P)^2^+4.7082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                3172
_reflns_number_total             4069
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc47591c.txt
_cod_data_source_block           HgCl2L
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110234