Differences of crystal structure and dynamics between a soft porous nanocrystal and a bulk crystal
Yuh Hijikata; Satoshi Horike; Daisuke Tanaka; Juergen Groll; Motohiro Mizuno; Jungeun Kim; Masaki Takata; Susumu Kitagawa; Chem.Commun. 47 (2011) 7632–; doi:10.1039/c1cc10983a

data_7106574
_publ_section_title
;
 Differences of crystal structure and dynamics between a soft porous
 nanocrystal and a bulk crystal
;
_journal_name_full               Chem.Commun.
_journal_page_first              7632
_journal_paper_doi               10.1039/c1cc10983a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C18 H12 N2 O4 Zn'
_chemical_formula_weight         385.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                78.209(9)
_cell_angle_beta                 73.265(8)
_cell_angle_gamma                79.154(9)
_cell_formula_units_Z            2
_cell_length_a                   8.9568(18)
_cell_length_b                   10.087(2)
_cell_length_c                   10.1225(19)
_cell_measurement_reflns_used    6869
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      3.10
_cell_volume                     849.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir 97'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6869
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.7575
_exptl_absorpt_correction_T_min  0.7575
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0475P)^2^+0.4036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                3294
_reflns_number_total             3714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10983a.txt
_cod_data_source_block           CID-1_guest-free
_cod_original_cell_volume        849.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106574