New mercury-contained cationic frameworks stabilized by (GaCl4)(-) unit via weak electrostatic forces in supramolecular compounds (Hg11P4)(GaCl4)4 and (Hg3AsS)(GaCl4).
Jiang, Xiao-Ming; Li, Xiao-Guo; Fan, Yu-Hang; Liu, Bin-Wen; Zeng, Hui-Yi; Guo, Guo-Cong; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15475–15481; doi:10.1039/c3dt51451j

data_7023549
_publ_section_title
;
 New mercury-contained cationic frameworks stabilized by (GaCl4)(-) unit
 via weak electrostatic forces in supramolecular compounds
 (Hg11P4)(GaCl4)4 and (Hg3AsS)(GaCl4).
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15475
_journal_page_last               15481
_journal_paper_doi               10.1039/c3dt51451j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'Cl16 Ga4 Hg11 P4'
_chemical_formula_sum            'Cl16 Ga4 Hg11 P4'
_chemical_formula_weight         3176.45
_chemical_melting_point          ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.319(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.762(4)
_cell_length_b                   7.353(2)
_cell_length_c                   22.040(8)
_cell_measurement_reflns_used    4430
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3833
_cell_measurement_theta_min      2.8181
_cell_volume                     2034.8(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp.,2007)'
_computing_data_collection       'CrystalClear (Rigaku Corp.,2007)'
_computing_data_reduction        'CrystalClear (Rigaku Corp.,2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7511
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    45.127
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear v1.3.5 (Rigaku 2002) was used for absorption correction. 
R(int) was 0.0879 before and 0.0377 after correction. 
The Ratio of minimum to maximum transmission is 0.2247. 
The \l/2 correction factor is 0.003194.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    5.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.972
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.414
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                1169
_reflns_number_total             2033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51451j.cif
_cod_data_source_block           (Hg11P4)(GaCl4)4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' 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 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2034.7(12)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7023549