Structure Lattice-Dimensionality and Spectroscopic Property Correlations in Novel Binary and Ternary Materials of Group 13 Elements with α-Hydroxycarboxylic Benzilic Acid and Phenanthroline
Halevas, E.; Hatzidimitriou, A.; Bertmer, M.; Vangelis, A. A.; Antzara, A.; Mateescu, C.; Salifoglou, A.; Crystal Growth & Design 14 (2014) 4041–; doi:10.1021/cg500638z

data_4511604
_publ_section_title
;
 Structure Lattice-Dimensionality and Spectroscopic Property Correlations
 in Novel Binary and Ternary Materials of Group 13 Elements with
 \a-Hydroxycarboxylic Benzilic Acid and Phenanthroline
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4041
_journal_paper_doi               10.1021/cg500638z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C31 H27 B1 N2 O7'
_chemical_formula_sum            'C31 H27 B N2 O7'
_chemical_formula_weight         550.38
_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   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                105.473(8)
_cell_angle_beta                 100.160(9)
_cell_angle_gamma                103.095(11)
_cell_formula_units_Z            2
_cell_length_a                   8.728(2)
_cell_length_b                   11.925(3)
_cell_length_c                   14.660(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    295
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1386.0(6)
_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      295
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41166
_diffrn_reflns_theta_full        25.272
_diffrn_reflns_theta_max         27.771
_diffrn_reflns_theta_min         1.489
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.223
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         3718
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.0012516
_refine_ls_shift/su_mean         0.0000173
_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: 
 4.75 6.32 1.99 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1305
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1210
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3718
_reflns_number_total             6249
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.92
_oxford_diffrn_Wilson_scale      19.90
_oxford_refine_ls_r_factor_ref   0.0616
_oxford_refine_ls_scale          0.3169(5)
_oxford_reflns_number_all        6227
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            cg500638z_si_001.cif
_cod_data_source_block           1
_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/ACS/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 4511601--4511607.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C31 H27 B1 N2 O7'
_cod_database_code               4511604
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT B    (    1 ,X'S,U'S)  UNTIL C    (   23 ) 
CONT C    (   24 ,X'S,U[ISO])  UNTIL C    (   25 ) 
CONT C    (   26 ,X'S,U'S) 
CONT C    (   27 ,X'S,U[ISO])  UNTIL C    (   28 ) 
CONT C    (   29 ,X'S,U'S) 
CONT C    (   30 ,X'S,U[ISO])  UNTIL N    (    2 ) 
CONT N    (    3 ,X'S,U'S) 
RIDE O   (   7,X'S) H   (  72,X'S) H   ( 382,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 351,X'S) 
RIDE C   (  25,X'S) H   ( 362,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   (  13,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 343,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE N   (   1,X'S) H   (  12,X'S) 
RIDE N   (   2,X'S) H   (  22,X'S) 
RIDE N   (   3,X'S) H   (  31,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) 
DISTANCE 1.390000 , 0.05000 = C(29) TO N(1) 
DISTANCE 1.390000 , 0.05000 = C(29) TO N(2) 
DISTANCE 1.330000 , 0.05000 = C(30) TO N(2) 
DISTANCE 1.330000 , 0.05000 = C(31) TO N(1) 
DISTANCE 1.400000 , 0.05000 = C(30) TO C(31) 
DISTANCE 1.390000 , 0.05000 = C(32) TO N(3) 
DISTANCE 1.390000 , 0.05000 = C(34) TO N(3) 
DISTANCE 1.400000 , 0.05000 = C(33) TO C(34) 
DISTANCE 1.400000 , 0.05000 = C(36) TO C(26) 
DISTANCE 1.400000 , 0.05000 = C(23) TO C(24) 
DISTANCE 1.400000 , 0.05000 = C(24) TO C(25) 
DISTANCE 1.400000 , 0.05000 = C(25) TO C(26) 
DISTANCE 1.400000 , 0.05000 = C(26) TO C(27) 
DISTANCE 1.400000 , 0.05000 = C(27) TO C(28) 
DISTANCE 1.400000 , 0.05000 = C(28) TO C(23) 
ANGLE 120.000000 , 0.100000 = C(36) TO C(26) TO C(37) 
ANGLE 120.000000 , 0.100000 = C(25) TO C(26) TO C(27) 
ANGLE 120.000000 , 0.100000 = C(35) TO C(23) TO C(38) 
ANGLE 120.000000 , 0.100000 = C(24) TO C(23) TO C(28) 
DISTANCE 1.400000 , 0.001000 = C(23) TO C(35) 
DISTANCE 1.400000 , 0.001000 = C(35) TO C(36) 
DISTANCE 1.400000 , 0.001000 = C(26) TO C(36) 
DISTANCE 1.400000 , 0.001000 = C(26) TO C(37) 
DISTANCE 1.400000 , 0.001000 = C(37) TO C(38) 
DISTANCE 1.400000 , 0.001000 = C(23) TO C(38) 
ANGLE 120.000000 , 0.100000 = C(23) TO C(38) TO C(37) 
ANGLE 120.000000 , 0.100000 = C(26) TO C(37) TO C(38) 
ANGLE 120.000000 , 0.100000 = C(26) TO C(37) TO C(38) 
END                                                                             
;