The Synthesis and Crystal Structures of Two-Dimensional Coordination Polymers of Ph2P(O)-CH2CH2-P(O)Ph2 and Ph2P(O)-C5H3N-P(O)Ph2 with Praseodymium
Zdenek Spichal; Marek Necas; Jiri Pinkas; Josef Novosad; Inorganic Chemistry 43 (2004) 2776–2778; doi:10.1021/ic0499648

data_4310946
_publ_section_title
;
 The Synthesis and Crystal Structures of Two-Dimensional Coordination
 Polymers of Ph2P(O)-CH2CH2-P(O)Ph2 and Ph2P(O)-C5H3N-P(O)Ph2 with
 Praseodymium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2776
_journal_page_last               2778
_journal_paper_doi               10.1021/ic0499648
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C60 H50 Cl4 N5 O13 P4 Pr'
_chemical_formula_weight         1455.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.197(14)
_cell_length_b                   16.435(14)
_cell_length_c                   24.33(2)
_cell_measurement_temperature    120(2)
_cell_volume                     6077(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37297
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.8024
_exptl_absorpt_correction_T_min  0.7239
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.481(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         10645
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                8547
_reflns_number_total             10645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0499648si20040107_065853.cif
_cod_data_source_block           sp02
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4310946