Two- to One-Dimensional: Radii-Dependent Self-Assembly Crystal Structures and Luminescent Properties of Lanthanide Coordination Polymers with an Amide Type Semirigid Bridging Ligand
Yan, Xuhuan; Li, Yafei; Wang, Qiong; Huang, Xiaoguang; Zhang, Ye; Gao, Cunji; Liu, Weisheng; Tang, Yu; Zhang, Hongrui; Shao, Yongliang; Crystal Growth & Design 11 (2011) 4205–; doi:10.1021/cg200816f

data_4501162
_publ_section_title
;
 Two- to One-Dimensional: Radii-Dependent Self-Assembly Crystal Structures
 and Luminescent Properties of Lanthanide Coordination Polymers with an
 Amide Type Semirigid Bridging Ligand
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4205
_journal_paper_doi               10.1021/cg200816f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C54 H52 N6 O17 Pr'
_chemical_formula_weight         1197.93
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.386(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.64(2)
_cell_length_b                   19.010(12)
_cell_length_c                   22.836(14)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      2.566
_cell_volume                     15836(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2049
_diffrn_reflns_av_sigmaI/netI    0.3150
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.8047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00061(8)
_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   0.705
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         13342
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      0.707
_refine_ls_R_factor_all          0.3065
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0960P)^2^+0.5367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2298
_reflns_number_gt                3865
_reflns_number_total             13342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200816f_si_002.cif
_cod_data_source_block           060725b(Compound_1)
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4501162