Guest-effected spin-crossover in a novel three-dimensional self-penetrating coordination polymer with permanent porosity.
Li, Jin-Yan; Yan, Zheng; Ni, Zhao-Ping; Zhang, Ze-Min; Chen, Yan-Cong; Liu, Wei; Tong, Ming-Liang; Inorganic chemistry 53 (2014) 4039–4046; doi:10.1021/ic403069d

data_4337947
_publ_section_title
;
 Guest-effected spin-crossover in a novel three-dimensional
 self-penetrating coordination polymer with permanent porosity.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4039
_journal_page_last               4046
_journal_paper_doi               10.1021/ic403069d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C26 H25 Ag3 Fe N8 O2'
_chemical_formula_weight         861.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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            8
_cell_length_a                   12.0015(5)
_cell_length_b                   17.0849(8)
_cell_length_c                   31.3706(16)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      60.9310
_cell_measurement_theta_min      2.5790
_cell_volume                     6432.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11138
_diffrn_reflns_theta_full        61.13
_diffrn_reflns_theta_max         61.13
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    18.276
_exptl_absorpt_correction_T_max  0.5285
_exptl_absorpt_correction_T_min  0.1472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         2.379
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1264P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                3495
_reflns_number_total             4839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403069d_si_001.cif
_cod_data_source_block           1.180K
_cod_depositor_comments
'Adding full bibliography for 4337946--4337949.cif.'
_cod_original_sg_symbol_H-M      Pcca
_cod_database_code               4337947