#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:50:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179515 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/12/4341277.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_4341277
loop_
_publ_author_name
'Wang, Xiaoqing'
'Yang, Jie'
'Zhang, Liangliang'
'Liu, Fuling'
'Dai, Fangna'
'Sun, Daofeng'
_publ_section_title
;
 Synthesis of two triarylboron-functionalized metal-organic frameworks: in
 situ decarboxylic reaction, structure, photoluminescence, and gas
 adsorption properties.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11206
_journal_page_last               11212
_journal_paper_doi               10.1021/ic501801f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '0.06(C1536 H1776 B48 O224 Zn48)'
_chemical_formula_sum            'C96 H111 B3 O14 Zn3'
_chemical_formula_weight         1717.39
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   37.0156(11)
_cell_length_b                   37.0156(11)
_cell_length_c                   37.0156(11)
_cell_measurement_temperature    150
_cell_volume                     50717(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
  1 omega  -14.00   11.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -86.0000  -97.0000 25

  2 omega   44.00   98.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -180.0000 54

  3 omega   34.00   76.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 42

  4 omega   87.00  140.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  120.0000 53
;
_diffrn_orient_matrix_UB_11      -0.0055514000
_diffrn_orient_matrix_UB_12      -0.0366236000
_diffrn_orient_matrix_UB_13      -0.0190888000
_diffrn_orient_matrix_UB_21      -0.0213135000
_diffrn_orient_matrix_UB_22      -0.0140192000
_diffrn_orient_matrix_UB_23      0.0328917000
_diffrn_orient_matrix_UB_31      -0.0352663000
_diffrn_orient_matrix_UB_32      0.0142409000
_diffrn_orient_matrix_UB_33      -0.0167613000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            17102
_diffrn_reflns_theta_full        70.72
_diffrn_reflns_theta_max         70.72
_diffrn_reflns_theta_min         4.47
_exptl_absorpt_coefficient_mu    1.008
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    0.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             14464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0830P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2478
_reflns_number_gt                1356
_reflns_number_total             4026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501801f_si_003.cif
_cod_data_source_block           713-3
_cod_depositor_comments
'Adding full bibliography for 4341277--4341278.cif.'
_cod_database_code               4341277
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C H OB Zn'
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H9A(0.255) H9B(0.255) H9C(0.255) H10A(0.215) H10B(0.215)
 H10C(0.215) H8A(0.283) H8B(0.283) H8C(0.283) H11A(0.256) H11B(0.256)
 H11C(0.256) H17A(0.261) H17B(0.261) H17C(0.261) H15(0.475) H16A(0.49)
 H16B(0.49) H16C(0.49)
 Fixed X: Zn1(0.5) H9A(0.4661) H9B(0.4673) H9C(0.4956) H10A(0.3475)
 H10B(0.3602) H10C(0.3369) H8A(0.508) H8B(0.488) H8C(0.4859) H11A(0.3807)
 H11B(0.3724) H11C(0.3486) H17A(0.4609) H17B(0.4358) H17C(0.4209) H15(0.5098)
 H16A(0.4773) H16B(0.5043) H16C(0.5159)
 Fixed Y: Zn1(0.5) H9A(0.3322) H9B(0.3485) H9C(0.3609) H10A(0.4534)
 H10B(0.4311) H10C(0.4126) C12(0.375) H8A(0.396) H8B(0.405) H8C(0.3659)
 H11A(0.4723) H11B(0.4859) H11C(0.4554) H17A(0.4528) H17B(0.4587) H17C(0.4391)
 B1(0.375) C15(0.375) H15(0.375) H16A(0.4587) H16B(0.4558) H16C(0.4424)
 Fixed Z: Zn1(0.5) H9A(0.5968) H9B(0.6359) H9C(0.6069) H10A(0.6166)
 H10B(0.6502) H10C(0.6201) H8A(0.5587) H8B(0.5225) H8C(0.5387) H11A(0.5333)
 H11B(0.5725) H11C(0.5552) H17A(0.6687) H17B(0.7023) H17C(0.6678) H15(0.7598)
 H16A(0.7446) H16B(0.7121) H16C(0.7506)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y+1/4, x+3/4, z+1/4'
3 'x, -y, -z+1/2'
4 'z, x, y'
5 '-x+1/2, -y, z+1/2'
6 '-y+1/4, -x+1/4, -z+1/4'
7 'y+1/4, x+3/4, -z+3/4'
8 'z+1/4, -y+1/4, x+3/4'
9 '-x+1/4, z+3/4, y+1/4'
10 '-z+1/2, x, -y'
11 'z, -x, -y+1/2'
12 'y, z, x'
13 'y+1/4, -x+1/4, z+3/4'
14 '-x+1/2, y, -z'
15 '-z+1/2, -x, y+1/2'
16 '-z+1/4, -y+1/4, -x+1/4'
17 '-x+1/4, -z+1/4, -y+1/4'
18 'z+1/4, y+3/4, -x+3/4'
19 'x+1/4, z+3/4, -y+3/4'
20 '-z+1/4, y+3/4, x+1/4'
21 '-y, -z+1/2, x'
22 'y, -z, -x+1/2'
23 '-y+1/2, z, -x'
24 'x+1/4, -z+1/4, y+3/4'
25 'x+1/2, y+1/2, z+1/2'
26 '-y+3/4, x+5/4, z+3/4'
27 'x+1/2, -y+1/2, -z+1'
28 'z+1/2, x+1/2, y+1/2'
29 '-x+1, -y+1/2, z+1'
30 '-y+3/4, -x+3/4, -z+3/4'
31 'y+3/4, x+5/4, -z+5/4'
32 'z+3/4, -y+3/4, x+5/4'
33 '-x+3/4, z+5/4, y+3/4'
34 '-z+1, x+1/2, -y+1/2'
35 'z+1/2, -x+1/2, -y+1'
36 'y+1/2, z+1/2, x+1/2'
37 'y+3/4, -x+3/4, z+5/4'
38 '-x+1, y+1/2, -z+1/2'
39 '-z+1, -x+1/2, y+1'
40 '-z+3/4, -y+3/4, -x+3/4'
41 '-x+3/4, -z+3/4, -y+3/4'
42 'z+3/4, y+5/4, -x+5/4'
43 'x+3/4, z+5/4, -y+5/4'
44 '-z+3/4, y+5/4, x+3/4'
45 '-y+1/2, -z+1, x+1/2'
46 'y+1/2, -z+1/2, -x+1'
47 '-y+1, z+1/2, -x+1/2'
48 'x+3/4, -z+3/4, y+5/4'
49 '-x, -y, -z'
50 'y-1/4, -x-3/4, -z-1/4'
51 '-x, y, z-1/2'
52 '-z, -x, -y'
53 'x-1/2, y, -z-1/2'
54 'y-1/4, x-1/4, z-1/4'
55 '-y-1/4, -x-3/4, z-3/4'
56 '-z-1/4, y-1/4, -x-3/4'
57 'x-1/4, -z-3/4, -y-1/4'
58 'z-1/2, -x, y'
59 '-z, x, y-1/2'
60 '-y, -z, -x'
61 '-y-1/4, x-1/4, -z-3/4'
62 'x-1/2, -y, z'
63 'z-1/2, x, -y-1/2'
64 'z-1/4, y-1/4, x-1/4'
65 'x-1/4, z-1/4, y-1/4'
66 '-z-1/4, -y-3/4, x-3/4'
67 '-x-1/4, -z-3/4, y-3/4'
68 'z-1/4, -y-3/4, -x-1/4'
69 'y, z-1/2, -x'
70 '-y, z, x-1/2'
71 'y-1/2, -z, x'
72 '-x-1/4, z-1/4, -y-3/4'
73 '-x+1/2, -y+1/2, -z+1/2'
74 'y+1/4, -x-1/4, -z+1/4'
75 '-x+1/2, y+1/2, z'
76 '-z+1/2, -x+1/2, -y+1/2'
77 'x, y+1/2, -z'
78 'y+1/4, x+1/4, z+1/4'
79 '-y+1/4, -x-1/4, z-1/4'
80 '-z+1/4, y+1/4, -x-1/4'
81 'x+1/4, -z-1/4, -y+1/4'
82 'z, -x+1/2, y+1/2'
83 '-z+1/2, x+1/2, y'
84 '-y+1/2, -z+1/2, -x+1/2'
85 '-y+1/4, x+1/4, -z-1/4'
86 'x, -y+1/2, z+1/2'
87 'z, x+1/2, -y'
88 'z+1/4, y+1/4, x+1/4'
89 'x+1/4, z+1/4, y+1/4'
90 '-z+1/4, -y-1/4, x-1/4'
91 '-x+1/4, -z-1/4, y-1/4'
92 'z+1/4, -y-1/4, -x+1/4'
93 'y+1/2, z, -x+1/2'
94 '-y+1/2, z+1/2, x'
95 'y, -z+1/2, x+1/2'
96 '-x+1/4, z+1/4, -y-1/4'
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
Zn1 Zn 0.5000 0.5000 0.5000 0.1343(9) Uani 1 6 d S
Zn2 Zn 0.44242(4) 0.44242(4) 0.44242(4) 0.1681(9) Uani 1 3 d S
O1 O 0.45304(13) 0.47463(14) 0.51731(12) 0.158(2) Uani 1 1 d .
O2 O 0.42829(19) 0.4277(2) 0.48956(17) 0.187(3) Uani 1 1 d D
O1W O 0.40894(17) 0.40894(17) 0.40894(17) 0.222(4) Uani 1 3 d S
C6 C 0.44525(15) 0.38424(17) 0.59885(17) 0.137(2) Uani 1 1 d .
C4 C 0.39052(15) 0.41914(19) 0.60424(18) 0.137(2) Uani 1 1 d .
C7 C 0.45237(16) 0.40210(18) 0.56625(19) 0.149(3) Uani 1 1 d .
C2 C 0.42963(16) 0.42819(17) 0.55421(18) 0.139(2) Uani 1 1 d .
C9 C 0.47101(16) 0.35354(17) 0.61078(19) 0.170(3) Uani 1 1 d .
H9A H 0.4661 0.3322 0.5968 0.255 Uiso 1 1 calc R
H9B H 0.4673 0.3485 0.6359 0.255 Uiso 1 1 calc R
H9C H 0.4956 0.3609 0.6069 0.255 Uiso 1 1 calc R
C3 C 0.39819(16) 0.43650(18) 0.57231(16) 0.142(2) Uani 1 1 d .
C1 C 0.4371(2) 0.4439(3) 0.5172(3) 0.173(5) Uani 1 1 d D
C5 C 0.41436(16) 0.39326(18) 0.61829(17) 0.133(2) Uani 1 1 d .
C10 C 0.35542(14) 0.43011(16) 0.62474(16) 0.143(2) Uani 1 1 d .
H10A H 0.3475 0.4534 0.6166 0.215 Uiso 1 1 calc R
H10B H 0.3602 0.4311 0.6502 0.215 Uiso 1 1 calc R
H10C H 0.3369 0.4126 0.6201 0.215 Uiso 1 1 calc R
C12 C 0.4366(2) 0.3750 0.6866(2) 0.159(4) Uani 1 2 d S
C8 C 0.48692(17) 0.39122(19) 0.5444(2) 0.189(4) Uani 1 1 d .
H8A H 0.5080 0.3960 0.5587 0.283 Uiso 1 1 calc R
H8B H 0.4880 0.4050 0.5225 0.283 Uiso 1 1 calc R
H8C H 0.4859 0.3659 0.5387 0.283 Uiso 1 1 calc R
C13 C 0.4534(2) 0.4076(2) 0.6978(2) 0.162(3) Uani 1 1 d .
C11 C 0.37255(16) 0.4652(2) 0.55689(18) 0.171(3) Uani 1 1 d .
H11A H 0.3807 0.4723 0.5333 0.256 Uiso 1 1 calc R
H11B H 0.3724 0.4859 0.5725 0.256 Uiso 1 1 calc R
H11C H 0.3486 0.4554 0.5552 0.256 Uiso 1 1 calc R
C14 C 0.4809(3) 0.4053(3) 0.7248(3) 0.214(4) Uani 1 1 d U
C17 C 0.44171(19) 0.44261(19) 0.6828(2) 0.174(3) Uani 1 1 d .
H17A H 0.4609 0.4528 0.6687 0.261 Uiso 1 1 calc R
H17B H 0.4358 0.4587 0.7023 0.261 Uiso 1 1 calc R
H17C H 0.4209 0.4391 0.6678 0.261 Uiso 1 1 calc R
B1 B 0.4066(2) 0.3750 0.6566(2) 0.128(3) Uani 1 2 d S
C15 C 0.4920(5) 0.3750 0.7420(5) 0.396(18) Uani 1 2 d SU
H15 H 0.5098 0.3750 0.7598 0.475 Uiso 1 2 calc SR
C16 C 0.4961(3) 0.4444(3) 0.7339(3) 0.327(8) Uani 1 1 d .
H16A H 0.4773 0.4587 0.7446 0.490 Uiso 1 1 calc R
H16B H 0.5043 0.4558 0.7121 0.490 Uiso 1 1 calc R
H16C H 0.5159 0.4424 0.7506 0.490 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 O1 88.9(2) 60_666 4
O1 Zn1 O1 180.0(3) 49_666 .
O1 Zn1 O1 88.9(2) 60_666 .
O1 Zn1 O1 91.1(2) 4 12
O1 Zn1 O1 88.9(2) 52_666 12
O1 Zn1 O1 180.0(3) 4 52_666
O1 Zn1 O1 91.1(2) 4 .
O1 Zn1 O1 180.000(1) 60_666 12
O1 Zn1 O1 88.9(2) 4 49_666
O1 Zn1 O1 88.9(2) 49_666 12
O1 Zn1 O1 91.1(2) . 12
O1 Zn1 O1 91.1(2) 60_666 52_666
O1 Zn1 O1 91.1(2) 60_666 49_666
O1 Zn1 O1 88.9(2) . 52_666
O1 Zn1 O1 91.1(2) 49_666 52_666
O2 Zn2 O2 115.89(19) 4 .
O2 Zn2 O2 115.89(19) 4 12
O2 Zn2 O2 115.89(18) . 12
O2 Zn2 O1W 101.9(3) 4 .
O2 Zn2 O1W 101.9(3) . .
O2 Zn2 O1W 101.9(3) 12 .
C1 O1 Zn1 141.8(4) . .
C1 O2 Zn2 123.4(8) . .
C7 C6 C9 118.4(5) . .
C5 C6 C7 119.1(6) . .
C5 C6 C9 122.3(5) . .
C3 C4 C5 120.5(5) . .
C3 C4 C10 118.0(6) . .
C5 C4 C10 121.4(5) . .
C6 C7 C8 118.5(5) . .
C2 C7 C6 120.1(5) . .
C2 C7 C8 121.4(5) . .
C7 C2 C3 121.6(5) . .
C7 C2 C1 117.2(6) . .
C3 C2 C1 120.6(6) . .
C4 C3 C2 119.2(6) . .
C4 C3 C11 121.0(5) . .
C2 C3 C11 119.8(5) . .
O1 C1 C2 115.0(10) . .
O2 C1 O1 123.9(8) . .
O2 C1 C2 121.1(10) . .
C6 C5 C4 119.3(5) . .
C6 C5 B1 120.4(6) . .
C4 C5 B1 120.3(5) . .
C13 C12 C13 118.0(10) . 32_454
C13 C12 B1 121.0(5) . .
C13 C12 B1 121.0(5) 32_454 .
C12 C13 C14 117.7(8) . .
C12 C13 C17 120.7(8) . .
C14 C13 C17 121.5(8) . .
C13 C14 C16 110.2(10) . .
C15 C14 C13 126.3(14) . .
C15 C14 C16 123.4(12) . .
C5 B1 C5 120.0(8) 32_454 .
C12 B1 C5 120.0(4) . .
C12 B1 C5 120.0(4) . 32_454
C14 C15 C14 114(2) 32_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.077(5) 60_666
Zn1 O1 2.077(5) 4
Zn1 O1 2.077(5) 49_666
Zn1 O1 2.077(5) .
Zn1 O1 2.077(5) 52_666
Zn1 O1 2.077(5) 12
Zn2 O2 1.902(5) 4
Zn2 O2 1.902(5) .
Zn2 O2 1.902(5) 12
Zn2 O1W 2.146(11) .
O1 C1 1.281(11) .
O2 C1 1.231(12) .
C6 C7 1.401(7) .
C6 C9 1.548(7) .
C6 C5 1.391(7) .
C4 C3 1.375(7) .
C4 C5 1.403(7) .
C4 C10 1.558(7) .
C7 C2 1.356(7) .
C7 C8 1.566(7) .
C2 C3 1.378(7) .
C2 C1 1.514(9) .
C3 C11 1.536(7) .
C5 B1 1.596(8) .
C12 C13 1.419(8) .
C12 C13 1.419(8) 32_454
C12 B1 1.572(13) .
C13 C14 1.433(11) .
C13 C17 1.473(8) .
C14 C15 1.353(16) .
C14 C16 1.588(11) .
B1 C5 1.596(8) 32_454
C15 C14 1.353(16) 32_454
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
_platon_squeeze_void_content
1 0.196 0.019 0.059 21200 3049 ' '
