Heterometal silver/copper(I) modulated thermochromism of two isostructural iodoplumbates
Li, Honghong; Yu, Tanlai; An, Li; Wang, Yilin; Shen, Junju; Fu, Yangbo; Fu, Yunlong; Journal of Solid State Chemistry 221 (2015) 140–144; doi:10.1016/j.jssc.2014.09.036

data_1562150
_publ_section_title
;
 Heterometal silver/copper(I) modulated thermochromism of two
 isostructural iodoplumbates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              140
_journal_page_last               144
_journal_paper_doi               10.1016/j.jssc.2014.09.036
_journal_volume                  221
_journal_year                    2015
_chemical_formula_moiety         'Cu2 Pb7 I22 , 2(C24 H56 N8 O8 Y)'
_chemical_formula_sum            'C48 H112 Cu2 I22 N16 O16 Pb7 Y2'
_chemical_formula_weight         5716.57
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.182(4)
_cell_angle_beta                 67.534(4)
_cell_angle_gamma                64.152(4)
_cell_formula_units_Z            1
_cell_length_a                   15.2127(6)
_cell_length_b                   15.7164(6)
_cell_length_c                   16.6713(7)
_cell_measurement_reflns_used    6279
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      29.9770
_cell_measurement_theta_min      3.0720
_cell_volume                     3195.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 16.0710
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0317
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21560
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    15.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.973
_refine_diff_density_min         -2.234
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.000135(19)
_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   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         11226
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+11.1095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                8310
_reflns_number_total             11226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-221-140.cif
_cod_data_source_block           compound1-200k
_cod_original_cell_volume        3195.5(2)
_cod_database_code               1562150