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_4341278
_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         C82H108B2Cd3N4O16
_chemical_formula_sum            'C82 H108 B2 Cd3 N4 O16'
_chemical_formula_weight         1764.54
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-08
_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                 117.561(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9156(7)
_cell_length_b                   15.0624(8)
_cell_length_c                   28.7668(11)
_cell_measurement_temperature    293(2)
_cell_volume                     5729.5(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20600
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.57
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.599
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_platon_squeeze_details
;
;
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         10078
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                5633
_reflns_number_total             10078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501801f_si_002.cif
_cod_data_source_block           548
_cod_depositor_comments
'Adding full bibliography for 4341277--4341278.cif.'
_cod_database_code               4341278
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H7A(0.095) H7B(0.095) H7C(0.095) H8A(0.094) H8B(0.094) H8C(0.094)
 H10A(0.112) H10B(0.112) H10C(0.112) H11A(0.105) H11B(0.105) H11C(0.105)
 H18A(0.115) H18B(0.115) H18C(0.115) H19A(0.155) H19B(0.155) H19C(0.155)
 H21A(0.133) H21B(0.133) H21C(0.133) H22A(0.113) H22B(0.113) H22C(0.113)
 H29A(0.114) H29B(0.114) H29C(0.114) H30A(0.11) H30B(0.11) H30C(0.11)
 H32A(0.098) H32B(0.098) H32C(0.098) H33A(0.087) H33B(0.087) H33C(0.087)
 H35A(0.179) H35B(0.179) H35C(0.179) H36A(0.185) H36B(0.185) H36C(0.185)
 H37A(0.196) H37B(0.196) H37C(0.196) H39A(0.164) H39B(0.164) H39C(0.164)
 H40A(0.203) H40B(0.203) H40C(0.203) H41A(0.169) H41B(0.169) H41C(0.169)
 Fixed X: Cd1(0.5) H7A(0.4249) H7B(0.4582) H7C(0.535) H8A(0.3379) H8B(0.353)
 H8C(0.4151) H10A(0.5838) H10B(0.682) H10C(0.5843) H11A(0.7532) H11B(0.6615)
 H11C(0.7023) H18A(0.7448) H18B(0.7747) H18C(0.6794) H19A(0.9263) H19B(1.0312)
 H19C(0.9535) H21A(0.9916) H21B(1.0753) H21C(0.994) H22A(0.8099) H22B(0.8163)
 H22C(0.7173) H29A(0.6967) H29B(0.7142) H29C(0.7768) H30A(0.6189) H30B(0.7045)
 H30C(0.6016) H32A(0.3998) H32B(0.3263) H32C(0.3525) H33A(0.4565) H33B(0.5079)
 H33C(0.3989) H35A(1.2235) H35B(1.3229) H35C(1.2379) H36A(1.4832) H36B(1.3844)
 H36C(1.473) H37A(1.3924) H37B(1.4862) H37C(1.4844) H39A(0.7015) H39B(0.8127)
 H39C(0.7229) H40A(0.8848) H40B(0.8093) H40C(0.9009) H41A(0.7127) H41B(0.8258)
 H41C(0.7997)
 Fixed Y: Cd1(1) H7A(0.7945) H7B(0.8879) H7C(0.8289) H8A(0.8689) H8B(0.8859)
 H8C(0.941) H10A(0.6174) H10B(0.6755) H10C(0.7137) H11A(0.6246) H11B(0.5598)
 H11C(0.581) H18A(0.517) H18B(0.4684) H18C(0.5303) H19A(0.4888) H19B(0.514)
 H19C(0.4578) H21A(0.8289) H21B(0.7972) H21C(0.8665) H22A(0.8458) H22B(0.8829)
 H22C(0.836) H29A(0.8316) H29B(0.8096) H29C(0.7599) H30A(0.7959) H30B(0.7239)
 H30C(0.7065) H32A(0.4735) H32B(0.5502) H32C(0.5355) H33A(0.5103) H33B(0.5827)
 H33C(0.5986) H35A(0.7453) H35B(0.7675) H35C(0.8394) H36A(0.9392) H36B(0.9063)
 H36C(0.8396) H37A(0.9185) H37B(0.9524) H37C(0.8551) H39A(0.9414) H39B(0.9133)
 H39C(0.8489) H40A(0.8151) H40B(0.7823) H40C(0.8432) H41A(0.9573) H41B(0.9315)
 H41C(1.0218)
 Fixed Z: Cd1(0.5) H7A(0.7193) H7B(0.7087) H7C(0.7549) H8A(0.6243) H8B(0.5746)
 H8C(0.6259) H10A(0.5641) H10B(0.5905) H10C(0.5436) H11A(0.6798) H11B(0.6515)
 H11C(0.7112) H18A(0.8473) H18B(0.8083) H18C(0.7867) H19A(0.8945) H19B(0.8979)
 H19C(0.8505) H21A(0.7826) H21B(0.8376) H21C(0.834) H22A(0.7352) H22B(0.7875)
 H22C(0.7466) H29A(0.8802) H29B(0.8317) H29C(0.885) H30A(0.9296) H30B(0.9515)
 H30C(0.9523) H32A(0.7928) H32B(0.7606) H32C(0.8194) H33A(0.7278) H33B(0.7089)
 H33C(0.7025) H35A(0.8021) H35B(0.7987) H35C(0.7832) H36A(0.8534) H36B(0.8049)
 H36C(0.8358) H37A(0.9404) H37B(0.9348) H37C(0.9536) H39A(0.6266) H39B(0.6415)
 H39C(0.6088) H40A(0.5515) H40B(0.5717) H40C(0.6073) H41A(0.4698) H41B(0.4879)
 H41C(0.5058)
;
_olex2_submission_special_instructions 'No special instructions were received'