Ground-State Charge-Density Distribution in a Crystal of the Luminescent ortho-Phenylenediboronic Acid Complex with 8-Hydroxyquinoline.
Jarzembska, Katarzyna N.; Kamiński, Radosław; Durka, Krzysztof; Woźniak, Krzysztof; The journal of physical chemistry. A 122 (2018) 4508–4520; doi:10.1021/acs.jpca.8b00832

data_1552800
_publ_section_title
;
 Ground-State Charge-Density Distribution in a Crystal of the Luminescent
 ortho-Phenylenediboronic Acid Complex with 8-Hydroxyquinoline.
;
_journal_issue                   18
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              4508
_journal_page_last               4520
_journal_paper_doi               10.1021/acs.jpca.8b00832
_journal_volume                  122
_journal_year                    2018
_chemical_formula_moiety         'C15 H11 B2 N O3, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C17 H15 B2 N O4'
_chemical_formula_weight         318.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.0049(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6209(8)
_cell_length_b                   10.7943(7)
_cell_length_c                   12.6367(8)
_cell_measurement_reflns_used    37016
_cell_measurement_temperature    90
_cell_measurement_theta_max      58.37
_cell_measurement_theta_min      2.57
_cell_volume                     1584.63(18)
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'Bruker AXS APEXII'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.039
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            93013
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        41.09
_diffrn_reflns_theta_max         58.96
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.009
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.3368
_exptl_crystal_description       'yellow block'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     656
_refine_ls_number_reflns         14839
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                14839
_reflns_number_total             21837
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jp8b00832_si_002.cif
_cod_data_source_block           odbaHQ-dioxane-90K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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_formula_sum        'C17 H15 B2 N1 O4'
_cod_database_code               1552800