A donor‒acceptor adduct: sterically encumbered terphenyl dichloro[2,6-bis(2,4,6-triisopropylphenyl)phenyl]dichloro(pyridine)gallium benzene hemisolvate
Twamley, Brendan; Power, Philip P.; Acta Crystallographica Section E 57 (2001) m88–m91; doi:10.1107/S1600536801001787

data_2200241
_publ_section_title
;
 A donor--acceptor adduct: sterically encumbered terphenyl
 dichloro[2,6-bis(2,4,6-triisopropylphenyl)phenyl]dichloro(pyridine)gallium
 benzene hemisolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m88
_journal_page_last               m91
_journal_paper_doi               10.1107/S1600536801001787
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ga Cl2 (C36 H49) (C5 H5 N1)], 0.5C6 H6'
_chemical_formula_moiety         'C41 H54 Cl2 Ga1 N1, 0.5C6 H6'
_chemical_formula_sum            'C44 H57 Cl2 Ga N'
_chemical_formula_weight         740.52
_chemical_name_common            'Bert*GaCl2.pyridine + 0.5C6H6'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.706(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.334(2)
_cell_length_b                   20.954(2)
_cell_length_c                   32.936(3)
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      2.4
_cell_volume                     16244(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .137
_diffrn_reflns_av_sigmaI/netI    .102
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            163360
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         .9
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 'beginning and end'
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    .84
_exptl_absorpt_correction_T_max  .944
_exptl_absorpt_correction_T_min  .670
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998a)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6288
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1777
_refine_ls_number_reflns         28585
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          .189
_refine_ls_R_factor_gt           .078
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0626P)^2^+88.0236P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .228
_reflns_number_gt                13485
_reflns_number_total             28585
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            ya6002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H57 Cl2 Ga1 N1'
_cod_database_code               2200241