A lanthanide-based helicate coordination polymer derived from a rigid monodentate organic bridge synthesized in the solid state
Bučar, Dejan-Krešimir; Papaefstathiou, Giannis S.; Hamilton, Tamara D.; MacGillivray, Leonard R.; New Journal of Chemistry 32 (2008) 797–; doi:10.1039/b800878g

data_7053732
_publ_section_title
;
 A lanthanide-based helicate coordination polymer derived from a rigid
 monodentate organic bridge synthesized in the solid state
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              797
_journal_paper_doi               10.1039/b800878g
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety
;
(C24 H20 N4), (C1 H6 Cl3 O2 Pr1), 2(C1 H4 O1), (H2 O1)
;
_chemical_formula_sum            'C27 H36 Cl3 N4 O5 Pr'
_chemical_formula_weight         743.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-02-07T17:43:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.061(2)
_cell_length_b                   13.5958(14)
_cell_length_c                   20.094(2)
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      1.03
_cell_volume                     6300.1(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL v6.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31701
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.85
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                3227
_reflns_number_total             5528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800878gsup1.cif
_cod_data_source_block           02184
_cod_original_cell_volume        6300.3(11)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7053732