Organic-inorganic haloargentate hybrids of [Me-dabco]Ag<sub>2</sub>X<sub>3</sub> (X = I or Br) with halide ions manipulating the crystal structure, phase transition, and dielectric behavior.
Pan, Xue-Wei; Li, Qing-Qing; Zhai, Lu; Zhang, Jin; Liu, Wen-Long; Ren, Xiao-Ming; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01366a

data_7713290
_publ_section_title
;
 Organic-inorganic haloargentate hybrids of
 [Me-dabco]Ag<sub>2</sub>X<sub>3</sub> (X = I or Br) with halide ions
 manipulating the crystal structure, phase transition, and dielectric
 behavior.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01366a
_journal_year                    2023
_chemical_formula_moiety         'C14 H30 Ag4 I6 N4'
_chemical_formula_sum            'C14 H30 Ag4 I6 N4'
_chemical_formula_weight         1447.30
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5961(3)
_cell_length_b                   14.5961(3)
_cell_length_c                   14.5961(3)
_cell_measurement_reflns_used    6081
_cell_measurement_temperature    273.00
_cell_measurement_theta_max      26.340
_cell_measurement_theta_min      3.120
_cell_volume                     3109.64(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         3.121
_exptl_absorpt_coefficient_mu    8.448
_exptl_absorpt_correction_T_max  0.1495
_exptl_absorpt_correction_T_min  0.0227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1764 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.1518.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.091
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1066
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0148P)^2^+7.9786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                900
_reflns_number_total             1066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01366a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3109.64(19)
_cod_database_code               7713290
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.430
_shelx_estimated_absorpt_t_min   0.364
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1(10)
 0(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Ag2A-N1 \\sim Ag2-N1
 with sigma of 0.02
 I1-Ag2 \\sim I1A-Ag2A
 with sigma of 0.02
4. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
 Sof(Ag2A)=0.33333*(1-FVAR(3))
 Sof(Ag2)=0.33333*FVAR(3)
 Fixed Sof: Ag1(0.33333) H3A(0.33333) H3B(0.33333) H3C(0.33333)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_shelx_res_checksum              53250
_shelx_hkl_checksum              73356
_olex2_submission_special_instructions 'No special instructions were received'