Linear, Zigzag, and Helical Cerium(III) Coordination Polymers
Malaestean, Iurie L.; Kutluca-Alıcı, Meliha; Ellern, Arkady; van Leusen, Jan; Schilder, Helmut; Speldrich, Manfred; Baca, Svetlana G.; Kögerler, Paul; Crystal Growth & Design 12 (2012) 1593–; doi:10.1021/cg2016337

data_4505593
_publ_section_title
;
 Linear, Zigzag, and Helical Cerium(III) Coordination Polymers
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1593
_journal_paper_doi               10.1021/cg2016337
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         '(C25 H49 Ce2 O15) x (C2 H6 O)'
_chemical_formula_sum            'C26 H54 Ce2 O16'
_chemical_formula_weight         902.93
_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           'APEX2 v2010.11-3'
_cell_angle_alpha                90
_cell_angle_beta                 113.7660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6915(11)
_cell_length_b                   18.5748(14)
_cell_length_c                   15.3352(12)
_cell_measurement_temperature    173.(2)
_cell_volume                     3830.0(5)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
Structure was refined to R1= 0.0730, however, the existing peaks in a voids
poined to possible existence of diffused solvet.Water and ethanol were two
candidates based on a synthetic path. SQUEEZE routine was applied to estimate
electron density in voids and it was resulted in about 25 e per asymmetric 
unit which is very close to one EtOH molecule per void. Thise solvent 
molecules were not included to connectivity table, but were included in finl
formula to get a true metric outputs.    
;
_refine_diff_density_max         1.810
_refine_diff_density_min         -2.018
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6742
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+9.7313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                5332
_reflns_number_total             6742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2016337_si_004.cif
_cod_data_source_block           ym401
_cod_database_code               4505593