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_4310947
_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            'C39 H36 N3 O12 P3 Pr'
_chemical_formula_weight         972.53
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.376(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.022(2)
_cell_length_b                   19.989(4)
_cell_length_c                   16.747(4)
_cell_measurement_temperature    120(2)
_cell_volume                     4136.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.6125
_exptl_absorpt_correction_T_min  0.5499
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+6.4417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                6531
_reflns_number_total             7183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0499648si20040107_065907.cif
_cod_data_source_block           zs12_hyd
_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        4136.8(14)
_cod_database_code               4310947