8-(4-Methylphenoxy)-16<i>H</i>-dinaphtho[2,1-<i>d</i>:1',2'-<i>g</i>][1,3,2]dioxaphosphocine 8-sulfide
Mani Naidu, S.; Krishnaiah, M.; Sivakumar, K.; Acta Crystallographica Section C 52 (1996) 1556–1558; doi:10.1107/S0108270195015538

data_2004969
_publ_section_title
;8-(4-Methylphenoxy)-16<i>H</i>-dinaphtho[2,1-<i>d</i>:1',2'-<i>g</i>][1,3,2]dioxaphosphocine
 8-sulfide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1556
_journal_page_last               1558
_journal_paper_doi               10.1107/S0108270195015538
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C28 H21 O3 P S'
_chemical_formula_weight         468.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.69(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.803(2)
_cell_length_b                   10.467(3)
_cell_length_c                   23.386(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     2387.8(9)
_computing_cell_refinement       'Nicolet P3F diffractometer software'
_computing_data_collection       'Nicolet P3F diffractometer software'
_computing_data_reduction        'DATRED (local)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Nicolet P3F'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4209
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.22
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_density_meas      1.32
_exptl_crystal_density_method    'flotation in KI'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2268
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0045F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          2268
_reflns_number_total             4209
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            de1007.cif
_cod_data_source_block           de1007a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F~o~)+0.0045F~o~^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~o~)+0.0045F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004969