A New Mixed Halide, Cs2HgI2Cl2: Molecular Engineering for a New Nonlinear Optical Material in the Infrared Region
Gang Zhang; Yanjun Li; Kui Jiang; Huiyi Zeng; Tao Liu; Xingguo Chen; Jingui Qin; Zheshuai Lin; Peizhen Fu; Yicheng Wu; Chuangtian Chen; Journal of the American Chemical Society 134 (2012) 14818–14822; doi:10.1021/ja3037299

data_4118585
_publ_contact_author_address
;Department of Chemistry,
Wuhan University, Wuhan 430072,Hubei,
People's Republic of China
;
_publ_contact_author_email       jgqin@whu.edu.cn
_publ_contact_author_name        'Qin Jingui'
_publ_contact_author_phone       +86-27-68752330
_publ_section_title
;
 A New Mixed Halide, Cs2HgI2Cl2: Molecular Engineering for a New Nonlinear
 Optical Material in the Infrared Region
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14818
_journal_page_last               14822
_journal_paper_doi               10.1021/ja3037299
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Cl2 Cs2 Hg I2'
_chemical_formula_weight         791.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-07-19 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.160(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0095(12)
_cell_length_b                   7.7557(12)
_cell_length_c                   9.8426(14)
_cell_measurement_reflns_used    2863
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.37
_cell_measurement_theta_min      2.63
_cell_volume                     580.96(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5859
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.123
_exptl_absorpt_correction_T_max  0.1879
_exptl_absorpt_correction_T_min  0.1525
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.522
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.264
_refine_diff_density_min         -2.463
_refine_diff_density_rms         0.412
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.2174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                2781
_reflns_number_total             3243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3037299_si_002.cif
_cod_data_source_block           mo_120619d_0m
_cod_database_code               4118585