Bis[(μ-2,6-diphenylphenoxido-<i>O</i>:<i>O</i>)diethylgallium]
Webster, M.; Browning, D. J.; Corker, J. M.; Acta Crystallographica Section C 52 (1996) 2439–2441; doi:10.1107/S010827019600755X

data_2005552
_publ_section_title
;
 Bis[(\m-2,6-diphenylphenoxido-<i>O</i>:<i>O</i>)diethylgallium]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2439
_journal_page_last               2441
_journal_paper_doi               10.1107/S010827019600755X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C22 H23 Ga1 O1'
_chemical_formula_iupac          '[Ga2 (C18 H13 O1)2 (C2 H5)4]'
_chemical_formula_moiety         'C44 H46 Ga2 O2'
_chemical_formula_structural     (Et2Ga(OC18H13))2
_chemical_formula_sum            'C44 H46 Ga2 O2'
_chemical_formula_weight         746.29
_chemical_name_systematic
;
diethylgallium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                98.30(2)
_cell_angle_beta                 115.70(3)
_cell_angle_gamma                89.40(2)
_cell_formula_units_Z            2
_cell_length_a                   11.852(4)
_cell_length_b                   15.559(3)
_cell_length_c                   11.254(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      21.0
_cell_volume                     1847.3(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6854
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        -0.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.985
_refine_ls_goodness_of_fit_obs   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_restrained_S_obs      1.002
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_obs          0.0313
_refine_ls_shift/esd_max         0.503
_refine_ls_shift/esd_mean        0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0512P)^2^ + 1.6988P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0910
_refine_ls_wR_factor_obs         0.0844
_reflns_number_observed          5489
_reflns_number_total             6512
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1027.cif
_cod_data_source_block           DJB3A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1847.2(10)
_cod_database_code               2005552