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_4511602
_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         'C42 H33 Ga O9, C H4 O, 3(H2 O)'
_chemical_formula_sum            'C43 H43 Ga O13'
_chemical_formula_weight         837.53
_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                104.566(3)
_cell_angle_beta                 102.641(3)
_cell_angle_gamma                91.839(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8894(5)
_cell_length_b                   11.9645(6)
_cell_length_c                   18.8117(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    29
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2093.11(18)
_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      29
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.974
_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  0.010
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21327
_diffrn_reflns_theta_full        25.126
_diffrn_reflns_theta_max         30.272
_diffrn_reflns_theta_min         1.766
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.122
_refine_diff_density_max         1.40
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0267
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9061
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.0005137
_refine_ls_shift/su_mean         0.0000302
_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: 
 7.57 10.1 3.83 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0968
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0930
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                9061
_reflns_number_total             12166
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.63
_oxford_diffrn_Wilson_scale      16.21
_oxford_refine_ls_r_factor_ref   0.0358
_oxford_refine_ls_scale          0.32028(19)
_oxford_reflns_number_all        12146
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            cg500638z_si_005.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        'C43 H43 Ga1 O13'
_cod_database_code               4511602
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT GA   (    1 ,X'S,U'S)  UNTIL O    (   12 ) 
CONT O    (   13 ,X'S,U[ISO])  UNTIL O    (   14 ) 
CONT C    (    1 ,X'S,U'S)  UNTIL C    (   38 ) 
CONT C    (   39 ,X'S,U[ISO])  UNTIL C    (   46 ) 
CONT C    (   47 ,X'S,U'S) 
RIDE O   (   3,X'S) H   (  31,X'S) 
RIDE O   (   6,X'S) H   (  61,X'S) 
RIDE O   (   9,X'S) H   (  91,X'S) 
RIDE O   (  10,X'S) H   ( 475,X'S) 
RIDE O   (  11,X'S) H   ( 112,X'S) H   ( 476,X'S) 
RIDE O   (  12,X'S) H   ( 122,X'S) H   ( 477,X'S) 
RIDE O   (  13,X'S) H   ( 132,X'S) H   ( 478,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   ( 474,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   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  32,X'S) H   ( 321,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   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,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) 
PLANAR 0.0100  C(37) C(38) C(39) C(40) C(41) C(42) C(30) 
PLANAR 0.0100  C(37) C(38) C(43) C(44) C(45) C(46) C(30) 
DISTANCE 1.390000 , 0.005000 = C(38) TO C(39) 
DISTANCE 1.390000 , 0.005000 = C(39) TO C(40) 
DISTANCE 1.390000 , 0.005000 = C(40) TO C(41) 
DISTANCE 1.390000 , 0.005000 = C(41) TO C(42) 
DISTANCE 1.390000 , 0.005000 = C(37) TO C(42) 
DISTANCE 1.390000 , 0.005000 = C(38) TO C(43) 
DISTANCE 1.390000 , 0.005000 = C(43) TO C(44) 
DISTANCE 1.390000 , 0.005000 = C(44) TO C(45) 
DISTANCE 1.390000 , 0.005000 = C(45) TO C(46) 
DISTANCE 1.390000 , 0.005000 = C(37) TO C(46) 
ANGLE 120.000000 , 0.100000 = C(38) TO C(37) TO C(46) 
ANGLE 120.000000 , 0.100000 = C(38) TO C(37) TO C(42) 
ANGLE 120.000000 , 0.100000 = C(37) TO C(38) TO C(43) 
ANGLE 120.000000 , 0.100000 = C(37) TO C(38) TO C(39) 
END                                                                             
;