Synthesis of two triarylboron-functionalized metal-organic frameworks: in situ decarboxylic reaction, structure, photoluminescence, and gas adsorption properties.
Wang, Xiaoqing; Yang, Jie; Zhang, Liangliang; Liu, Fuling; Dai, Fangna; Sun, Daofeng; Inorganic chemistry 53 (2014) 11206–11212; doi:10.1021/ic501801f

data_4341277
_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/[\s^2^(Fo^2^)+(0.0830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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
_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'