Bis(μ-diphenylphosphinato-<i>O</i>:<i>O</i>')bis(dimethylaluminium)
Corker, J. M.; Browning, D. J.; Webster, M.; Acta Crystallographica Section C 52 (1996) 583–585; doi:10.1107/S0108270195013266

data_2004584
_publ_section_title
;
 Bis(\m-diphenylphosphinato-<i>O</i>:<i>O</i>')bis(dimethylaluminium)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              583
_journal_page_last               585
_journal_paper_doi               10.1107/S0108270195013266
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Al2 (C12 H10 O2 P)2 (C H3)4]'
_chemical_formula_moiety         'C28 H32 Al2 O4 P2'
_chemical_formula_structural     (Ph2P(O)2AlMe2)2
_chemical_formula_sum            'C28 H32 Al2 O4 P2'
_chemical_formula_weight         548.48
_chemical_melting_point          426
_chemical_name_systematic
;
dimethylaluminium diphenylphosphinate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.738(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.371(1)
_cell_length_b                   15.433(1)
_cell_length_c                   17.954(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      19.5
_cell_volume                     3047.1(4)
_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  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed xray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2568
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        13.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.0
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.089
_reflns_number_observed          1902
_reflns_number_total             2151
_reflns_observed_criterion       >4sigma(F)
_cod_data_source_file            bm1033.cif
_cod_data_source_block           DJB1
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.001F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004584