Formation of A Novel 1D Supramolecule [HgCl2(ptz)]2.HgCl2 (ptz = Phenothiazine): A New Precursor to Submicrometer Hg2Cl2 Rods
Xuanjun Zhang; Yi Xie; Wentao Yu; Qingrui Zhao; Minhua Jiang; Yupeng Tian; Inorganic Chemistry 42 (2003) 3734–3737; doi:10.1021/ic034055o

data_4313769
_publ_section_title
;
 Formation of A Novel 1D Supramolecule [HgCl2(ptz)]2.HgCl2 (ptz =
 Phenothiazine): A New Precursor to Submicrometer Hg2Cl2 Rods
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3734
_journal_page_last               3737
_journal_paper_doi               10.1021/ic034055o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H18 Cl6 Hg3 N2 S2'
_chemical_formula_weight         1213.01
_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                83.810(10)
_cell_angle_beta                 71.633(7)
_cell_angle_gamma                81.765(11)
_cell_formula_units_Z            1
_cell_length_a                   7.6754(9)
_cell_length_b                   8.9193(13)
_cell_length_c                   11.6438(12)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.36
_cell_measurement_theta_min      5.47
_cell_volume                     747.05(16)
_computing_cell_refinement       XSCANS(Bruker,1996)
_computing_data_collection       XSCANS(Bruker,1996)
_computing_data_reduction        XSCANS(Bruker,1996)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \q/2\q
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4184
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 3
_diffrn_standards_number         97
_exptl_absorpt_coefficient_mu    16.071
_exptl_absorpt_correction_T_max  0.079
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XSCANS(Bruker,1996)
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.035
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.0119(9)
_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   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0843P)^2^+0.0667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                2852
_reflns_number_total             3416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034055osi20030212_094141.cif
_cod_data_source_block           0230
_cod_database_code               4313769