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_4337949
_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            'C36 H24 Ag2 Fe N8'
_chemical_formula_weight         840.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 108.642(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.838(2)
_cell_length_b                   16.380(5)
_cell_length_c                   12.421(4)
_cell_measurement_reflns_used    2763
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.400
_cell_measurement_theta_min      3.405
_cell_volume                     1703.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1124
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11599
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.8897
_exptl_absorpt_correction_T_min  0.7439
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3265
_reflns_number_total             3861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403069d_si_001.cif
_cod_data_source_block           2.150K
_cod_depositor_comments
'Adding full bibliography for 4337946--4337949.cif.'
_cod_original_cell_volume        1703.6(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4337949