From One-Dimensional Ribbon to Three-Dimensional Microporous Framework: The Syntheses, Crystal Structures, and Properties of a Series of Mercury Antimony Chalcogenides
Kong, De-Nian; Xie, Zai-Lai; Feng, Mei-Ling; Ye, Dong; Du, Ke-Zhao; Li, Jian-Rong; Huang, Xiao-Ying; Crystal Growth & Design 10 (2010) 1364–; doi:10.1021/cg9013834

data_4502564
_publ_section_title
;
 From One-Dimensional Ribbon to Three-Dimensional Microporous Framework:
 The Syntheses, Crystal Structures, and Properties of a Series of Mercury
 Antimony Chalcogenides
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1364
_journal_paper_doi               10.1021/cg9013834
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'Hg S3 Sb, C H4 N'
_chemical_formula_sum            'C H4 Hg N S3 Sb'
_chemical_formula_weight         448.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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            8
_cell_length_a                   8.880(5)
_cell_length_b                   8.976(5)
_cell_length_c                   18.883(10)
_cell_measurement_reflns_used    2457
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4623
_cell_measurement_theta_min      3.2254
_cell_volume                     1505.1(14)
_computing_cell_refinement       'Crystalclear (Rigaku Inc., 2007)'
_computing_data_collection       'Crystalclear (Rigaku Inc., 2007)'
_computing_data_reduction        'Crystalclear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.1305
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5293
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    24.688
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Crystalclear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.0880
_exptl_crystal_size_mid          0.0790
_exptl_crystal_size_min          0.0150
_refine_diff_density_max         1.773
_refine_diff_density_min         -2.860
_refine_diff_density_rms         0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                616
_reflns_number_total             750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9013834_si_002.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1505.2(15)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               4502564