A new pnictidehalide with van der Waals host‒guest interactions exhibiting both geometric spin frustration and resistive humidity sensitivity
Peng, Si-Yan; Yang, Liu-Sai; Yao, Ming-Shui; Yu, Le-Shu; New Journal of Chemistry 42 (2018) 1787–; doi:10.1039/C7NJ03351F

data_7056815
_publ_section_title
;
 A new pnictidehalide with van der Waals host--guest interactions
 exhibiting both geometric spin frustration and resistive humidity
 sensitivity
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1787
_journal_paper_doi               10.1039/C7NJ03351F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'Cl7 Cr Hg6 P4'
_chemical_formula_sum            'Cl7 Cr Hg6 P4'
_chemical_formula_weight         1627.57
_chemical_melting_point          ?
_chemical_name_systematic
;
  (Hg6P4)(CrCl6)Cl
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7364(3)
_cell_length_b                   11.7364(3)
_cell_length_c                   11.7364(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1616.61(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 1.002
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 1.002
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18208
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 1.002
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.489
_diffrn_reflns_theta_min         3.472
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    58.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21913
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.866
_refine_diff_density_min         -2.755
_refine_diff_density_rms         0.416
_refine_ls_extinction_coef       0.00078(8)
_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   1.097
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0469P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                453
_reflns_number_total             506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03351f2.cif
_cod_data_source_block           b
_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.

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7056815.cif.
;
_cod_original_cell_volume        1616.61(12)
_cod_database_code               7056815
_shelxl_version_number           2013-2
_shelx_res_checksum              86338
_shelx_hkl_checksum              59767