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_2108337
_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         'C19 H14 B2 N2 O3, C3 H6 O'
_chemical_formula_sum            'C22 H20 B2 N2 O4'
_chemical_formula_weight         398.02
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.176(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.7147(11)
_cell_length_b                   34.282(3)
_cell_length_c                   10.9168(11)
_cell_measurement_reflns_used    99881
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.81
_cell_measurement_theta_min      2.21
_cell_volume                     4003.8(7)
_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  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_unetI/netI     0.1668
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            99881
_diffrn_reflns_theta_full        29.31
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         2.21
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6502
_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    1.3206
_exptl_crystal_description       block
_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         0.76
_refine_diff_density_min         -0.71
_refine_ls_abs_structure_details
'  10020 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.5(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.39
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    4229
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         21060
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.0268
_refine_ls_shift/su_mean         0.0027
_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          0.0778
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                9603
_reflns_number_total             21060
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5074sup1.cif
_cod_data_source_block           odba-a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               2108337
_cod_database_fobs_code          2108337