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_7010821
_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     'C59 H62 Cl2 N4 O4 P4 Pd2'
_chemical_formula_moiety         'C58 H60 N4 O4 P4 Pd2.C H2 Cl2'
_chemical_formula_structural     'C59 H62 Cl2 N4 O4 P4 Pd2'
_chemical_formula_sum            'C59 H62 Cl2 N4 O4 P4 Pd2'
_chemical_formula_weight         1298.71
_chemical_name_systematic
; 
? 
;
_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_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                 94.3620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4350(2)
_cell_length_b                   18.7436(3)
_cell_length_c                   15.69190(10)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      168
_cell_measurement_theta_min      12
_cell_volume                     3060.28(8)
_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  0.0821
_diffrn_reflns_av_sigmaI/netI    0.2357
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6700
_diffrn_reflns_theta_max         23.92
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.174335
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.707
_refine_diff_density_min         -3.409
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.0000(5)
_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   0.891
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_obs          0.1033
_refine_ls_shift/esd_max         -2.110
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.1687P)^2^+0.0000P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.3540
_refine_ls_wR_factor_obs         0.2379
_reflns_number_observed          1785
_reflns_number_total             4475
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b104122n.txt
_cod_data_source_block           12
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010821