A boracite metal-organic framework displaying selective gas sorption and guest-dependent spin-crossover behaviour
Feng Shao; Jia Li; Jia-Ping Tong; Jian Zhang; Ming-Guang Chen; Zhiping Zheng; Rong-Bin Huang; Lan-Sun Zheng; Jun Tao; Chem.Commun. 49 (2013) 10730–; doi:10.1039/c3cc45180a

data_7110011
_publ_section_title
;
 A boracite metal-organic framework displaying selective gas sorption and
 guest-dependent spin-crossover behaviour
;
_journal_name_full               Chem.Commun.
_journal_page_first              10730
_journal_paper_doi               10.1039/c3cc45180a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C30 H20 Fe N6 Se2'
_chemical_formula_weight         678.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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            24
_cell_length_a                   37.4018(2)
_cell_length_b                   37.4018(2)
_cell_length_c                   37.4018(2)
_cell_measurement_temperature    100(2)
_cell_volume                     52321.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            44602
_diffrn_reflns_theta_full        69.86
_diffrn_reflns_theta_max         69.86
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    2.420
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1240P)^2^+112.4551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                2252
_reflns_number_total             2475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45180a.txt
_cod_data_source_block           2x(guest)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7110011