Experimental and theoretical studies of molecular complexes of theophylline with some phenylboronic acids
TalwelkarShimpi, Mayura; Öberg, Sven; Giri, Lopamudra; Pedireddi, V. R.; RSC Advances 6 (2016) 43060–; doi:10.1039/C6RA04100K

data_7236199
_publ_section_title
;
 Experimental and theoretical studies of molecular complexes of
 theophylline with some phenylboronic acids
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              43060
_journal_paper_doi               10.1039/C6RA04100K
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         '2(C7 H8 N4 O2), C6 H8 B2, O4, 0.5(O)'
_chemical_formula_sum            'C20 H24 B2 N8 O8.5'
_chemical_formula_weight         534.09
_chemical_name_common            '1,4-benezenediboronic acid+ theophylline'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-02 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                109.740(10)
_cell_angle_beta                 94.470(10)
_cell_angle_gamma                104.78
_cell_formula_units_Z            1
_cell_length_a                   8.528(2)
_cell_length_b                   8.711(2)
_cell_length_c                   9.661(3)
_cell_measurement_reflns_used    6198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.277
_cell_volume                     642.5(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Brucker APEX-CCD Area Detector'
_diffrn_measurement_method       SMART
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6198
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.277
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 96'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       Plates
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+0.3055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1814
_reflns_number_total             2268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra04100k1.cif
_cod_data_source_block           URA
_cod_original_formula_sum        'C20 H24 B2 N8 O8.50'
_cod_database_code               7236199
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              30126