Structural, energetic and spectroscopic studies of new luminescent complexes based on 2-(2'-hydroxyphenyl)imidazo[1,2-<i>a</i>]pyridines and 1,2-phenylenediboronic acid
Kutniewska, Sylwia E.; Jarzembska, Katarzyna N.; Kamiński, Radosław; Stasyuk, Anton J.; Gryko, Daniel T.; Cyrański, Michał K.; Acta Crystallographica Section B 74 (2018) 725–737; doi:10.1107/S2052520618015469

data_2108338
_publ_section_title
;
 Structural, energetic and spectroscopic studies of new luminescent
 complexes based on 2-(2'-hydroxyphenyl)imidazo[1,2-<i>a</i>]pyridines and
 1,2-phenylenediboronic acid
;
_journal_coeditor_code           DK5074SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              725
_journal_page_last               737
_journal_paper_doi               10.1107/S2052520618015469
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         '2(C20 H16 B2 N2 O4), C3 H6 O'
_chemical_formula_sum            'C43 H38 B4 N4 O9'
_chemical_formula_weight         798.01
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.794(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8035(16)
_cell_length_b                   10.4647(8)
_cell_length_c                   19.3032(14)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100
_cell_measurement_theta_max      77.15
_cell_measurement_theta_min      4.37
_cell_volume                     4089.6(5)
_diffrn_ambient_temperature      100
_diffrn_detector                 'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           Cuk\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17247
_diffrn_reflns_theta_full        70.74
_diffrn_reflns_theta_max         77.31
_diffrn_reflns_theta_min         4.37
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Bruker AXS SADABS-2014/5, Apex3, Madison, Wisconsin, USA, 2015
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2961
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.85
_refine_ls_goodness_of_fit_ref   2.59
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    1080
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0458
_refine_ls_shift/su_mean         0.0068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                3264
_reflns_number_total             4107
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5074sup1.cif
_cod_data_source_block           odba-b
_cod_database_code               2108338
_cod_database_fobs_code 2108338