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_7236196
_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         ' C7 H8 N4 O2, C6 H6 B Cl O2 '
_chemical_formula_sum            'C13 H14 B Cl N4 O4'
_chemical_formula_weight         336.54
_chemical_name_common            ' ClPBA + Theophylline '
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-02 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                85.63(3)
_cell_angle_beta                 79.47(4)
_cell_angle_gamma                68.96(3)
_cell_formula_units_Z            2
_cell_length_a                   7.510(1)
_cell_length_b                   9.471(2)
_cell_length_c                   11.878(2)
_cell_measurement_reflns_used    7555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.30
_cell_volume                     775.2(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Brucker APEX-CCD Area Detector'
_diffrn_measurement_method       SMART
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7555
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 96'
_exptl_crystal_colour            ' Colorless '
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' Plates '
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.4220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                2176
_reflns_number_total             2723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra04100k1.cif
_cod_data_source_block           ura
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value ' Triclinic ' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        775.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236196