Single-Crystal to Single-Crystal Phase Transition and Segmented Thermochromic Luminescence in a Dynamic 3D Interpenetrated Ag(I) Coordination Network.
Yan, Zhi-Hao; Li, Xiao-Yu; Liu, Li-Wei; Yu, Si-Qi; Wang, Xing-Po; Sun, Di; Inorganic chemistry 55 (2016) 1096–1101; doi:10.1021/acs.inorgchem.5b02200

data_4346830
_publ_section_title
;
 Single-Crystal to Single-Crystal Phase Transition and Segmented
 Thermochromic Luminescence in a Dynamic 3D Interpenetrated Ag(I)
 Coordination Network.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1096
_journal_page_last               1101
_journal_paper_doi               10.1021/acs.inorgchem.5b02200
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C12 H8 Ag2 N2 O4, H2 O'
_chemical_formula_sum            'C12 H10 Ag2 N2 O5'
_chemical_formula_weight         477.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_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            32
_cell_length_a                   14.2624(12)
_cell_length_b                   23.826(2)
_cell_length_c                   30.750(2)
_cell_measurement_temperature    113(2)
_cell_volume                     10449.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex II'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            48745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    3.021
_exptl_absorpt_correction_T_max  0.5833
_exptl_absorpt_correction_T_min  0.5188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.612
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9108
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+565.5897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                8580
_reflns_number_total             9108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02200_si_002.cif
_cod_data_source_block           p-113K
_cod_database_code               4346830