Single-crystal structure analysis of a novel aryl phosphinate diglycidyl ether
Cho, Ching-Sheng; Dr Liau, Wen-Bin; Dr Chen, Leo-Wang; Acta Crystallographica Section B 55 (1999) 525–529; doi:10.1107/S010876819900018X

data_2003057
_publ_section_title
;
 Single-crystal structure analysis of a novel aryl phosphinate
 diglycidyl ether
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              525
_journal_page_last               529
_journal_paper_doi               10.1107/S010876819900018X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C24 H21 O6 P '
_chemical_formula_sum            'C24 H21 O6 P'
_chemical_formula_weight         436.40
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.05(3)
_cell_angle_beta                 71.38(2)
_cell_angle_gamma                76.69(3)
_cell_formula_units_Z            2
_cell_length_a                   8.507(3)
_cell_length_b                   10.613(4)
_cell_length_c                   12.457(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      10.94
_cell_measurement_theta_min      7.43
_cell_volume                     1031.2(6)
_computing_cell_refinement       CAD4-express
_computing_data_collection       CAD4-express
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3632
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.17
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.9178
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             456.37
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.30
_refine_diff_density_min         -2.50
_refine_ls_extinction_coef       6E2(2)
_refine_ls_extinction_method     Larson
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_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3619
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0004F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.057
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2634
_reflns_number_total             3619
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            oa0018.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0004F^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)+0.0004F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1031.1(6)
_cod_original_formula_sum        'C24 H21 O6 P '
_cod_database_code               2003057