#------------------------------------------------------------------------------
#$Date: 2023-12-04 18:00:40 +0200 (Mon, 04 Dec 2023) $
#$Revision: 288003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/15/7101575.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_7101575
loop_
_publ_author_name
'Huang, Yong-Quan'
'Ding, Bin'
'Song, Hai-Bin'
'Zhao, Bin'
'Ren, Peng'
'Cheng, Peng'
'Wang, Hong-Gen'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 A novel 3D porous metal--organic framework based on trinuclear cadmium clusters
 as a promising luminescent material exhibiting tunable emissions between UV and
 visible wavelengths
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   47
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4906
_journal_page_last               4908
_journal_paper_doi               10.1039/b610185b
_journal_year                    2006
_chemical_formula_sum            'C54 H71 B2 Cd3 F14 N42 O15.5 Si'
_chemical_formula_weight         2209.44
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            3
_cell_length_a                   20.1077(11)
_cell_length_b                   20.1077(11)
_cell_length_c                   20.234(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     7085.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 6.91
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '/w and /f scans'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13502
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.865915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3321
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.00039(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0413
_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/[σ²(Fo²)+(0.0848P)²+60.1232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                2780
_reflns_number_total             3224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610185b.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C54 H71 B2 Cd3 F14 N42 O15.50 Si'
_cod_database_code               7101575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cd1 Cd 0.3333 0.6667 0.1667 0.0184(2) Uani 1 6 d S . .
Cd2 Cd 0.3333 0.6667 -0.03816(2) 0.01794(18) Uani 1 3 d S . .
N1 N 0.2803(2) 0.55563(18) 0.09932(16) 0.0265(7) Uani 1 1 d . . .
N2 N 0.2730(2) 0.55942(19) 0.03213(16) 0.0298(8) Uani 1 1 d . . .
N3 N 0.2325(3) 0.4403(2) 0.05854(19) 0.0377(9) Uani 1 1 d . . .
N4 N 0.1795(3) 0.3209(2) 0.10817(19) 0.0412(10) Uani 1 1 d . . .
N5 N 0.1268(3) 0.2054(2) 0.1644(2) 0.0438(10) Uani 1 1 d . . .
N6 N 0.1070(4) 0.1819(3) 0.2698(2) 0.0683(17) Uani 1 1 d . . .
N7 N 0.0672(2) 0.1135(2) 0.23558(18) 0.0372(9) Uani 1 1 d . . .
C1 C 0.2556(3) 0.4840(2) 0.1144(2) 0.0364(10) Uani 1 1 d . . .
H1 H 0.2540 0.4655 0.1569 0.044 Uiso 1 1 calc R . .
C2 C 0.2438(3) 0.4901(2) 0.0089(2) 0.0391(11) Uani 1 1 d . . .
H2 H 0.2324 0.4767 -0.0353 0.047 Uiso 1 1 calc R . .
C3 C 0.2048(3) 0.3599(3) 0.0528(2) 0.0447(12) Uani 1 1 d . . .
C4 C 0.2062(5) 0.3289(3) -0.0078(3) 0.069(2) Uani 1 1 d . . .
H4 H 0.2244 0.3592 -0.0455 0.083 Uiso 1 1 calc R . .
C5 C 0.1795(5) 0.2510(3) -0.0100(3) 0.077(2) Uani 1 1 d . . .
H5 H 0.1788 0.2275 -0.0497 0.093 Uiso 1 1 calc R . .
C6 C 0.1535(4) 0.2080(3) 0.0477(3) 0.0606(17) Uani 1 1 d . . .
H6 H 0.1363 0.1556 0.0480 0.073 Uiso 1 1 calc R . .
C7 C 0.1545(3) 0.2462(3) 0.1040(2) 0.0428(12) Uani 1 1 d . . .
C8 C 0.0811(3) 0.1293(3) 0.1735(2) 0.0434(12) Uani 1 1 d . . .
H8 H 0.0621 0.0931 0.1396 0.052 Uiso 1 1 calc R . .
C9 C 0.1408(5) 0.2351(3) 0.2254(3) 0.073(2) Uani 1 1 d . . .
H9 H 0.1708 0.2871 0.2348 0.087 Uiso 1 1 calc R . .
Si1 Si 0.0000 0.0000 0.0000 0.0387(7) Uani 1 6 d S . .
F1 F 0.07568(17) 0.02131(17) 0.04860(14) 0.0466(7) Uani 1 1 d . . .
O1 O 0.1177(5) 0.2389(4) 0.4034(3) 0.121(3) Uani 1 1 d U . .
O2 O 0.0063(9) 0.2800(9) 0.3892(9) 0.134(6) Uani 0.50 1 d P . .
O3 O 0.2120(16) 0.4364(11) 0.8530(7) 0.158(8) Uani 0.50 1 d P A 1
O3' O 0.145(2) 0.424(2) 0.8680(16) 0.142(15) Uani 0.25 1 d P B 2
F2 F 0.2369(11) -0.0043(13) 0.1621(11) 0.134(8) Uani 0.33 1 d PDU C 1
F3 F 0.2981(14) 0.0493(13) 0.2588(9) 0.192(10) Uani 0.33 1 d PDU C 1
F4 F 0.3000(12) -0.0542(10) 0.2161(10) 0.159(8) Uani 0.33 1 d PDU C 1
F5 F 0.3660(11) 0.0636(12) 0.1668(12) 0.177(10) Uani 0.33 1 d PDU C 1
B1 B 0.3001(10) 0.0131(10) 0.2009(8) 0.117(12) Uani 0.33 1 d PDU C 1
O4 O 0.291(3) 0.007(2) 0.1505(10) 0.160(14) Uani 0.33 1 d P D 2
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N1 89.86(11) 15 .
N1 Cd1 N1 89.86(11) 15 2_665
N1 Cd1 N1 90.14(11) . 2_665
N1 Cd1 N1 180.00(13) 15 3_565
N1 Cd1 N1 90.14(11) . 3_565
N1 Cd1 N1 90.14(11) 2_665 3_565
N1 Cd1 N1 90.14(11) 15 14_455
N1 Cd1 N1 89.86(11) . 14_455
N1 Cd1 N1 180.0 2_665 14_455
N1 Cd1 N1 89.86(11) 3_565 14_455
N1 Cd1 N1 90.14(11) 15 13_565
N1 Cd1 N1 180.0 . 13_565
N1 Cd1 N1 89.86(11) 2_665 13_565
N1 Cd1 N1 89.86(11) 3_565 13_565
N1 Cd1 N1 90.14(11) 14_455 13_565
N7 Cd2 N7 95.52(12) 8_554 7_554
N7 Cd2 N7 95.51(12) 8_554 9_554
N7 Cd2 N7 95.51(12) 7_554 9_554
N7 Cd2 N2 173.83(13) 8_554 2_665
N7 Cd2 N2 87.35(13) 7_554 2_665
N7 Cd2 N2 89.63(13) 9_554 2_665
N7 Cd2 N2 89.63(13) 8_554 .
N7 Cd2 N2 173.83(13) 7_554 .
N7 Cd2 N2 87.35(13) 9_554 .
N2 Cd2 N2 87.20(12) 2_665 .
N7 Cd2 N2 87.36(13) 8_554 3_565
N7 Cd2 N2 89.63(13) 7_554 3_565
N7 Cd2 N2 173.83(12) 9_554 3_565
N2 Cd2 N2 87.20(12) 2_665 3_565
N2 Cd2 N2 87.20(12) . 3_565
C1 N1 N2 107.5(3) . .
C1 N1 Cd1 130.6(3) . .
N2 N1 Cd1 121.9(2) . .
C2 N2 N1 107.5(3) . .
C2 N2 Cd2 120.9(3) . .
N1 N2 Cd2 129.0(2) . .
C2 N3 C1 105.1(4) . .
C2 N3 C3 127.1(4) . .
C1 N3 C3 127.7(4) . .
C3 N4 C7 115.8(4) . .
C9 N5 C8 104.7(4) . .
C9 N5 C7 127.0(4) . .
C8 N5 C7 128.3(4) . .
C9 N6 N7 106.2(4) . .
C8 N7 N6 107.2(4) . .
C8 N7 Cd2 134.0(3) . 4_445
N6 N7 Cd2 118.7(3) . 4_445
N1 C1 N3 109.6(4) . .
N1 C1 H1 125.2 . .
N3 C1 H1 125.2 . .
N2 C2 N3 110.1(4) . .
N2 C2 H2 124.9 . .
N3 C2 H2 124.9 . .
N4 C3 C4 125.1(4) . .
N4 C3 N3 114.9(4) . .
C4 C3 N3 120.0(4) . .
C5 C4 C3 117.2(5) . .
C5 C4 H4 121.4 . .
C3 C4 H4 121.4 . .
C4 C5 C6 119.4(5) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 117.0(5) . .
C7 C6 H6 121.5 . .
C5 C6 H6 121.5 . .
N4 C7 C6 125.4(4) . .
N4 C7 N5 114.5(4) . .
C6 C7 N5 120.0(4) . .
N7 C8 N5 110.6(4) . .
N7 C8 H8 124.7 . .
N5 C8 H8 124.7 . .
N6 C9 N5 111.4(5) . .
N6 C9 H9 124.3 . .
N5 C9 H9 124.3 . .
F1 Si1 F1 90.88(15) 3 11
F1 Si1 F1 89.12(15) 3 .
F1 Si1 F1 90.88(15) 11 .
F1 Si1 F1 89.12(15) 3 2
F1 Si1 F1 180.0 11 2
F1 Si1 F1 89.12(15) . 2
F1 Si1 F1 90.88(15) 3 10
F1 Si1 F1 89.12(15) 11 10
F1 Si1 F1 180.00(15) . 10
F1 Si1 F1 90.88(15) 2 10
F1 Si1 F1 180.0 3 12
F1 Si1 F1 89.12(15) 11 12
F1 Si1 F1 90.88(15) . 12
F1 Si1 F1 90.88(15) 2 12
F1 Si1 F1 89.12(15) 10 12
F2 B1 F5 108.9(9) . .
F2 B1 F4 109.0(9) . .
F5 B1 F4 111.1(9) . .
F2 B1 F3 110.3(9) . .
F5 B1 F3 107.6(9) . .
F4 B1 F3 109.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.366(3) 15
Cd1 N1 2.366(3) .
Cd1 N1 2.366(3) 2_665
Cd1 N1 2.366(3) 3_565
Cd1 N1 2.366(3) 14_455
Cd1 N1 2.366(3) 13_565
Cd2 N7 2.324(4) 8_554
Cd2 N7 2.324(4) 7_554
Cd2 N7 2.324(4) 9_554
Cd2 N2 2.351(3) 2_665
Cd2 N2 2.351(3) .
Cd2 N2 2.351(3) 3_565
N1 C1 1.304(5) .
N1 N2 1.374(5) .
N2 C2 1.300(5) .
N3 C2 1.355(6) .
N3 C1 1.363(6) .
N3 C3 1.427(6) .
N4 C3 1.316(6) .
N4 C7 1.326(6) .
N5 C9 1.338(7) .
N5 C8 1.347(6) .
N5 C7 1.422(6) .
N6 C9 1.297(7) .
N6 N7 1.382(6) .
N7 C8 1.293(6) .
N7 Cd2 2.324(4) 4_445
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.382(7) .
C4 C5 1.379(8) .
C4 H4 0.9300 .
C5 C6 1.389(8) .
C5 H5 0.9300 .
C6 C7 1.369(7) .
C6 H6 0.9300 .
C8 H8 0.9300 .
C9 H9 0.9300 .
Si1 F1 1.678(3) 3
Si1 F1 1.678(3) 11
Si1 F1 1.678(3) .
Si1 F1 1.678(3) 2
Si1 F1 1.678(3) 10
Si1 F1 1.678(3) 12
F2 B1 1.381(9) .
F3 B1 1.391(9) .
F4 B1 1.387(9) .
F5 B1 1.384(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cd1 N1 C1 34.0(5) 15 .
N1 Cd1 N1 C1 123.8(5) 2_665 .
N1 Cd1 N1 C1 -146.0(5) 3_565 .
N1 Cd1 N1 C1 -56.2(5) 14_455 .
N1 Cd1 N1 C1 -128(2) 13_565 .
N1 Cd1 N1 N2 -144.0(3) 15 .
N1 Cd1 N1 N2 -54.2(3) 2_665 .
N1 Cd1 N1 N2 36.0(3) 3_565 .
N1 Cd1 N1 N2 125.8(3) 14_455 .
N1 Cd1 N1 N2 54(2) 13_565 .
C1 N1 N2 C2 0.2(5) . .
Cd1 N1 N2 C2 178.7(3) . .
C1 N1 N2 Cd2 -161.4(3) . .
Cd1 N1 N2 Cd2 17.1(5) . .
N7 Cd2 N2 C2 59.2(4) 8_554 .
N7 Cd2 N2 C2 -154.2(12) 7_554 .
N7 Cd2 N2 C2 -36.3(4) 9_554 .
N2 Cd2 N2 C2 -126.1(5) 2_665 .
N2 Cd2 N2 C2 146.6(4) 3_565 .
N7 Cd2 N2 N1 -141.3(4) 8_554 .
N7 Cd2 N2 N1 5.3(15) 7_554 .
N7 Cd2 N2 N1 123.1(4) 9_554 .
N2 Cd2 N2 N1 33.4(3) 2_665 .
N2 Cd2 N2 N1 -54.0(3) 3_565 .
C9 N6 N7 C8 1.7(8) . .
C9 N6 N7 Cd2 178.1(5) . 4_445
N2 N1 C1 N3 0.4(6) . .
Cd1 N1 C1 N3 -177.8(3) . .
C2 N3 C1 N1 -0.9(6) . .
C3 N3 C1 N1 177.2(5) . .
N1 N2 C2 N3 -0.8(6) . .
Cd2 N2 C2 N3 162.6(3) . .
C1 N3 C2 N2 1.1(6) . .
C3 N3 C2 N2 -177.0(5) . .
C7 N4 C3 C4 0.6(10) . .
C7 N4 C3 N3 -179.1(5) . .
C2 N3 C3 N4 -162.5(5) . .
C1 N3 C3 N4 19.8(9) . .
C2 N3 C3 C4 17.7(10) . .
C1 N3 C3 C4 -160.0(6) . .
N4 C3 C4 C5 -0.5(12) . .
N3 C3 C4 C5 179.2(7) . .
C3 C4 C5 C6 -0.6(13) . .
C4 C5 C6 C7 1.5(13) . .
C3 N4 C7 C6 0.4(9) . .
C3 N4 C7 N5 -179.3(5) . .
C5 C6 C7 N4 -1.4(11) . .
C5 C6 C7 N5 178.3(7) . .
C9 N5 C7 N4 -18.3(9) . .
C8 N5 C7 N4 161.6(6) . .
C9 N5 C7 C6 162.0(8) . .
C8 N5 C7 C6 -18.1(10) . .
N6 N7 C8 N5 -1.5(7) . .
Cd2 N7 C8 N5 -177.1(4) 4_445 .
C9 N5 C8 N7 0.7(8) . .
C7 N5 C8 N7 -179.2(5) . .
N7 N6 C9 N5 -1.3(9) . .
C8 N5 C9 N6 0.4(9) . .
C7 N5 C9 N6 -179.6(6) . .
