From Parquets to Bricks: A Series of Lanthanide Coordination Polymers with Bis(diphenylphosphino)ethane Dioxide
Zdenek Spichal; Marek Necas; Jiri Pinkas; Inorganic Chemistry 44 (2005) 2074–2080; doi:10.1021/ic048826f

data_4300952
_publ_section_title
;

From Parquets to Bricks: A Series of Lanthanide Coordination Polymers

with Bis(diphenylphosphino)ethane Dioxide

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2074
_journal_page_last               2080
_journal_paper_doi               10.1021/ic048826f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C66.5 H61 N3 O15.5 P5 Pr'
_chemical_formula_weight         1445.94
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.291(12)
_cell_angle_beta                 88.717(10)
_cell_angle_gamma                68.978(11)
_cell_formula_units_Z            2
_cell_length_a                   12.1879(13)
_cell_length_b                   12.5589(16)
_cell_length_c                   23.158(3)
_cell_measurement_temperature    120(2)
_cell_volume                     3221.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27894
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_correction_T_min  0.8326
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1478
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00000(13)
_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_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         11323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          13.901
_refine_ls_shift/su_mean         0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                8256
_reflns_number_total             11323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048826fsi20040825_065511_07.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C66.50 H61 N3 O15.50 P5 Pr'
_cod_database_code               4300952