8-(3-Methylphenoxy)-16<i>H</i>-dinaphtho[2,1-<i>d</i>;1',2'-<i>g</i>][1,3,2]dioxaphosphocine 8-oxide
Mani Naidu, S.; Krishnaiah, M.; Sivakumar, K.; Manohar, H.; Acta Crystallographica Section C 52 (1996) 1052–1054; doi:10.1107/S0108270195013886

data_2004734
_publ_section_title
;8-(3-Methylphenoxy)-16<i>H</i>-dinaphtho[2,1-<i>d</i>;1',2'-<i>g</i>][1,3,2]dioxaphosphocine
 8-oxide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1052
_journal_page_last               1054
_journal_paper_doi               10.1107/S0108270195013886
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C28 H21 O4 P1'
_chemical_formula_moiety         'C28 H21 O4 P1'
_chemical_formula_sum            'C28 H21 O4 P'
_chemical_formula_weight         452.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
;
SHELX76 (Sheldrick, 1976) and SHELXS86 (Sheldrick, 1985)
;
_cell_angle_alpha                90.
_cell_angle_beta                 95.10(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.721(1)
_cell_length_b                   13.156(1)
_cell_length_c                   14.278(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2193.0(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3808
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      1.40
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     297
_refine_ls_number_reflns         2990
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          2990
_reflns_number_total             3447
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1100.cif
_cod_data_source_block           ha1100a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2193.0(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C28 H21 O4 P1'
_cod_database_code               2004734