#------------------------------------------------------------------------------
#$Date: 2021-12-06 11:22:42 +0200 (Mon, 06 Dec 2021) $
#$Revision: 271129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1565557
loop_
_publ_author_name
'Wang, Pengcheng'
'Zhang, Liying'
'Zhu, Ziqian'
'Wu, Shujie'
'Shan, Liang'
'Fan, Yong'
'Wang, Li'
'Chen, Xiaodong'
'Xu, Jianing'
_publ_section_title
;
 Two three-dimensional Sc(III)-MOFs: Synthesis, crystal structure and
 catalytic property
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119304
_journal_paper_doi               10.1016/j.ica.2019.119304
_journal_volume                  501
_journal_year                    2020
_chemical_formula_moiety         'C12 H6 O16 Sc3'
_chemical_formula_sum            'C12 H6 O16 Sc3'
_chemical_formula_weight         541.05
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/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                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.9522(18)
_cell_length_b                   12.9522(18)
_cell_length_c                   14.054(3)
_cell_measurement_reflns_used    4838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.15
_cell_volume                     2041.8(6)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.1430
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19669
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1173P)²+0.5490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                1295
_reflns_number_total             1623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-501-119304.cif
_cod_data_source_block           m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        2041.8(8)
_cod_database_code               1565557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.48820(7) 0.26659(7) 0.2500 0.0262(3) Uani 1 2 d S . .
O4 O 0.3025(3) 0.2022(4) 0.2500 0.0587(10) Uani 1 2 d S . .
O1 O 0.4577(2) 0.1403(2) 0.14251(16) 0.0440(7) Uani 1 1 d . . .
O2 O 0.4998(2) 0.3854(2) 0.14265(15) 0.0433(6) Uani 1 1 d . . .
O3 O 0.6667 0.3333 0.2500 0.0241(10) Uani 1 6 d S . .
C2 C 0.4717(3) 0.0220(3) 0.0220(2) 0.0436(9) Uani 1 1 d . . .
H2 H 0.3980 0.0058 -0.0017 0.052 Uiso 1 1 calc R . .
C1 C 0.5184(3) 0.0978(3) 0.1091(2) 0.0377(8) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sc1 0.0277(5) 0.0294(5) 0.0218(5) 0.000 0.000 0.0145(3)
O4 0.0319(19) 0.060(2) 0.084(3) 0.000 0.000 0.0231(18)
O1 0.0410(13) 0.0482(15) 0.0405(13) -0.0195(10) -0.0092(10) 0.0206(11)
O2 0.0438(14) 0.0491(14) 0.0375(13) 0.0130(10) -0.0067(10) 0.0236(12)
O3 0.0277(15) 0.0277(15) 0.017(2) 0.000 0.000 0.0138(7)
C2 0.046(2) 0.046(2) 0.0381(19) -0.0188(15) -0.0124(15) 0.0219(16)
C1 0.0400(18) 0.0341(17) 0.0339(17) -0.0119(13) -0.0067(14) 0.0146(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Sc1 O2 92.24(7) . 10_556
O3 Sc1 O2 92.24(7) . .
O2 Sc1 O2 91.48(14) 10_556 .
O3 Sc1 O1 93.58(7) . .
O2 Sc1 O1 174.18(10) 10_556 .
O2 Sc1 O1 88.34(10) . .
O3 Sc1 O1 93.58(7) . 10_556
O2 Sc1 O1 88.34(10) 10_556 10_556
O2 Sc1 O1 174.18(10) . 10_556
O1 Sc1 O1 91.25(14) . 10_556
O3 Sc1 O4 178.23(12) . .
O2 Sc1 O4 86.52(11) 10_556 .
O2 Sc1 O4 86.52(11) . .
O1 Sc1 O4 87.66(10) . .
O1 Sc1 O4 87.66(10) 10_556 .
O3 Sc1 Sc1 30.0 . 8_666
O2 Sc1 Sc1 71.67(7) 10_556 8_666
O2 Sc1 Sc1 71.67(7) . 8_666
O1 Sc1 Sc1 113.72(7) . 8_666
O1 Sc1 Sc1 113.72(7) 10_556 8_666
O4 Sc1 Sc1 148.23(12) . 8_666
O3 Sc1 Sc1 30.0 . 3_655
O2 Sc1 Sc1 112.48(7) 10_556 3_655
O2 Sc1 Sc1 112.48(7) . 3_655
O1 Sc1 Sc1 72.89(7) . 3_655
O1 Sc1 Sc1 72.89(7) 10_556 3_655
O4 Sc1 Sc1 151.77(12) . 3_655
Sc1 Sc1 Sc1 60.0 8_666 3_655
C1 O1 Sc1 133.7(2) . .
C1 O2 Sc1 136.3(2) 5_665 .
Sc1 O3 Sc1 120.0 3_655 8_666
Sc1 O3 Sc1 120.0 3_655 .
Sc1 O3 Sc1 120.0 8_666 .
C2 C2 C1 123.4(4) 7_655 .
C2 C2 H2 118.3 7_655 .
C1 C2 H2 118.3 . .
O2 C1 O1 125.1(3) 3_655 .
O2 C1 C2 117.7(3) 3_655 .
O1 C1 C2 117.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 O3 2.0229(8) .
Sc1 O2 2.107(2) 10_556
Sc1 O2 2.107(2) .
Sc1 O1 2.113(2) .
Sc1 O1 2.113(2) 10_556
Sc1 O4 2.115(3) .
Sc1 Sc1 3.5038(14) 8_666
Sc1 Sc1 3.5038(14) 3_655
O1 C1 1.255(4) .
O2 C1 1.246(4) 5_665
O3 Sc1 2.0229(8) 3_655
O3 Sc1 2.0229(8) 8_666
C2 C2 1.290(7) 7_655
C2 C1 1.494(4) .
C2 H2 0.9300 .
C1 O2 1.246(4) 3_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.018 -0.012 -0.002 1257.9 -7.5
