A co-crystal of 1,10-phenanthroline with boric acid: a novel aza-aromatic complex
Mirjafari, Arsalan; Pham, Lam; Smith, Philip J.; Sykora, Richard E.; Davis, Jr, James H.; Acta Crystallographica Section E 69 (2013) o1067–o1068; doi:10.1107/S1600536813015134

data_2238148
_publ_section_title
;
 A co-crystal of 1,10-phenanthroline with boric acid: a novel aza-aromatic
 complex
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1067
_journal_page_last               o1068
_journal_paper_doi               10.1107/S1600536813015134
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H8 N2, 2B H3 O3'
_chemical_formula_moiety         'C12 H8 N2, 2(B H3 O3)'
_chemical_formula_sum            'C12 H14 B2 N2 O6'
_chemical_formula_weight         303.87
_chemical_name_systematic
;
Boric acid--1,10-phenanthroline (2/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                93.767(11)
_cell_angle_beta                 101.546(14)
_cell_angle_gamma                90.644(13)
_cell_formula_units_Z            2
_cell_length_a                   7.1390(13)
_cell_length_b                   9.6189(13)
_cell_length_c                   10.4756(15)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.2925
_cell_measurement_theta_min      3.1736
_cell_volume                     703.05(19)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2011)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2011)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2011)
;
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0220
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10473
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[<i>CrysAlisPro</i> (Oxford Diffraction, 2011) based on Clark & Reid
(1995)]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0440P)^2^+0.1204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                1972
_reflns_number_total             2580
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ez2287.cif
_cod_data_source_block           I
_cod_database_code               2238148
_cod_database_fobs_code          2238148