Diethylgallium Diphenylphosphinate
Browning, D. J.; Corker, J. M.; Webster, M.; Acta Crystallographica Section C 52 (1996) 882–884; doi:10.1107/S0108270195014508

data_2004701
_publ_section_title
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 Diethylgallium Diphenylphosphinate
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              882
_journal_page_last               884
_journal_paper_doi               10.1107/S0108270195014508
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ga2 (C2 H5)4 (C12 H10 O2 P1)2]'
_chemical_formula_moiety         'C32 H40 Ga2 O4 P2'
_chemical_formula_structural     (Ph2P(O)2GaEt2)2
_chemical_formula_sum            'C32 H40 Ga2 O4 P2'
_chemical_formula_weight         690.02
_chemical_name_systematic
;
diethylgallium diphenylphosphinate
;
_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                102.63(2)
_cell_angle_beta                 96.95(2)
_cell_angle_gamma                83.16(2)
_cell_formula_units_Z            2
_cell_length_a                   10.995(2)
_cell_length_b                   14.837(3)
_cell_length_c                   10.316(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      20.2
_cell_volume                     1622.6(6)
_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, 1992)'
_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 AFC7S'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6027
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_obs          0.0308
_refine_ls_shift/esd_max         -0.16
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.048P)^2^ + 1.28P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0894
_refine_ls_wR_factor_obs         0.0820
_reflns_number_observed          4596
_reflns_number_total             5701
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1040.cif
_cod_data_source_block           DJB2
_cod_depositor_comments
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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 
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_cod_database_code               2004701