Synthesis of functional 1,4-diphosphaindenes and their related anions
Rosa, Patrick; Ricard, Louis; Mathey, François; Floch, Pascal Le; Chemical Communications  (1999) 537–; doi:10.1039/a900086k

data_7110451
_publ_section_title
;
 Synthesis of functional 1,4-diphosphaindenes and their related anions
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              537
_journal_paper_doi               10.1039/a900086k
_journal_year                    1999
_chemical_formula_moiety         C14H20P2S
_chemical_formula_sum            'C14 H20 P2 S'
_chemical_formula_weight         282.33
_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'
_cell_angle_alpha                90
_cell_angle_beta                 110.95(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.861(1)
_cell_length_b                   15.219(2)
_cell_length_c                   10.715(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      12.0
_cell_volume                     1501.7(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      123
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.500
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4725
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9189
_exptl_absorpt_correction_type   psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
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_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.371
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.173
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         3572
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_refine_ls_R_factor_gt           0.033
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.056
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                3572
_reflns_number_total             4353
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            900086ksup1.cif
_cod_data_source_block           phosind
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1501.9(6)
_cod_original_formula_sum        C14H20P2S
_cod_database_code               7110451