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_7053733
_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
;
2(C24 H20 N4), (C1.59 H11.17 N3 O13 Pr1), 4(O0.21 H0.42)
;
_chemical_formula_sum            'C49.59 H52.85 N11 O13.84 Pr'
_chemical_formula_weight         1165.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-01-10T17:48:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.593(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.020(3)
_cell_length_b                   16.8687(18)
_cell_length_c                   13.8344(15)
_cell_measurement_reflns_used    12442
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     5336.6(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      200(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0521
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17468
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         5.85
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4637
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+14.8669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                4081
_reflns_number_total             4637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800878gsup1.cif
_cod_data_source_block           mcg7115b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7053733