The preparation and coordination chemistry of phosphorus(iii) derivatives of dialkyl ureas and thioureas
Slawin, Alexandra M. Z.; Wainwright, Matthew; Woollins, J. Derek; Journal of the Chemical Society, Dalton Transactions  (2001) 2724–; doi:10.1039/b104122n

data_7010822
_publ_section_title
;
 The preparation and coordination chemistry of phosphorus(iii)
 derivatives of dialkyl ureas and thioureas
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2724
_journal_paper_doi               10.1039/b104122n
_journal_year                    2001
_chemical_formula_analytical     'C31 H26 Mo N2 O5 P2'
_chemical_formula_moiety         'C31 H26 Mo N2 O5 P2'
_chemical_formula_structural     'C31 H26 Mo N2 O5 P2'
_chemical_formula_sum            'C31 H26 Mo N2 O5 P2'
_chemical_formula_weight         664.42
_chemical_name_systematic
; 
? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.05470(10)
_cell_length_b                   17.0186(2)
_cell_length_c                   14.662
_cell_measurement_reflns_used    51
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      337
_cell_measurement_theta_min      23
_cell_volume                     2998.76(4)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12800
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.853453
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          .04
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.950
_refine_ls_goodness_of_fit_obs   0.978
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      0.978
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_obs          0.0251
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.0098P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0790
_refine_ls_wR_factor_obs         0.0609
_reflns_number_observed          3487
_reflns_number_total             4303
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b104122n.txt
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        2998.72(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010822