Charge transfer properties of two polymorphs of luminescent (2-fluoro-3-pyridyl)(2,2'-biphenyl)borinic 8-oxyquinolinate.
Wesela-Bauman, Grzegorz; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof; Physical chemistry chemical physics : PCCP 16 (2014) 22762–22774; doi:10.1039/c4cp02606c

data_7218081
_publ_section_title
;
 Charge transfer properties of two polymorphs of luminescent
 (2-fluoro-3-pyridyl)(2,2'-biphenyl)borinic 8-oxyquinolinate.
;
_journal_issue                   41
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              22762
_journal_page_last               22774
_journal_paper_doi               10.1039/c4cp02606c
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C26 H18 B1 F1 N2 O1'
_chemical_formula_sum            'C26 H18 B F N2 O'
_chemical_formula_weight         404.25
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             13-09-16
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3765(7)
_cell_length_b                   14.9478(9)
_cell_length_c                   21.9246(13)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     4056.1(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45654
_diffrn_reflns_theta_full        30.655
_diffrn_reflns_theta_max         30.655
_diffrn_reflns_theta_min         2.304
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.0004039
_refine_ls_shift/su_mean         0.0000286
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 5.85 8.89 4.01 0.894 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1047
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1047
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                6073
_reflns_number_total             6388
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.16
_oxford_diffrn_Wilson_scale      213.49
_oxford_refine_ls_r_factor_ref   0.0475
_oxford_refine_ls_scale          0.077140(18)
_oxford_reflns_number_all        6372
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '2011_06_09_gwbpc_24a_0m in Pca2(1)'
_cod_data_source_file            c4cp02606c2.cif
_cod_data_source_block           pc_24_ortho
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7218080--7218081.cif.
;
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C26 H18 B1 F1 N2 O1'
_cod_database_code               7218081
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (   1,X'S) 
RIDE C   (   2,X'S) H   (   2,X'S) 
RIDE C   (   3,X'S) H   (   3,X'S) 
RIDE C   (   5,X'S) H   (   5,X'S) 
RIDE C   (   6,X'S) H   (   6,X'S) 
RIDE C   (   7,X'S) H   (   7,X'S) 
RIDE C   (  12,X'S) H   (  12,X'S) 
RIDE C   (  13,X'S) H   (  13,X'S) 
RIDE C   (  14,X'S) H   (  14,X'S) 
RIDE C   (  17,X'S) H   (  17,X'S) 
RIDE C   (  18,X'S) H   (  18,X'S) 
RIDE C   (  19,X'S) H   (  19,X'S) 
RIDE C   (  20,X'S) H   (  20,X'S) 
RIDE C   (  22,X'S) H   (  22,X'S) 
RIDE C   (  23,X'S) H   (  23,X'S) 
RIDE C   (  24,X'S) H   (  24,X'S) 
RIDE C   (  25,X'S) H   (  25,X'S) 
RIDE C   (  26,X'S) H   (  26,X'S) 
RIDE C   (  27,X'S) H   (  27,X'S) 
RIDE C   (  28,X'S) H   (  28,X'S) 
RIDE C   (  29,X'S) H   (  29,X'S) 
RIDE C   (  31,X'S) H   (  31,X'S) 
RIDE C   (  32,X'S) H   (  32,X'S) 
RIDE C   (  33,X'S) H   (  33,X'S) 
RIDE C   (  38,X'S) H   (  38,X'S) 
RIDE C   (  39,X'S) H   (  39,X'S) 
RIDE C   (  40,X'S) H   (  40,X'S) 
RIDE C   (  43,X'S) H   (  43,X'S) 
RIDE C   (  44,X'S) H   (  44,X'S) 
RIDE C   (  45,X'S) H   (  45,X'S) 
RIDE C   (  46,X'S) H   (  46,X'S) 
RIDE C   (  48,X'S) H   (  48,X'S) 
RIDE C   (  49,X'S) H   (  49,X'S) 
RIDE C   (  50,X'S) H   (  50,X'S) 
RIDE C   (  51,X'S) H   (  51,X'S) 
RIDE C   (  52,X'S) H   (  52,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;