Tuning the self-assembly and luminescence properties of lanthanide coordination polymers by ligand design
Song, Xue-Qin; Liu, Wei-Sheng; Dou, Wei; Zheng, Jiang-Rong; Tang, Xiao-Liang; Zhang, Hong-Rui; Wang, Da-Qi; Dalton Transactions  (2008) 3582–3591; doi:10.1039/b800217g

data_7003831
_publ_section_title
;
 Tuning the self-assembly and luminescence properties of lanthanide
 coordination polymers by ligand design
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3582
_journal_page_last               3591
_journal_paper_doi               10.1039/b800217g
_journal_year                    2008
_chemical_formula_sum            'C42.5 H43 N6 Nd O18.5'
_chemical_formula_weight         1078.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.696(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.657(7)
_cell_length_b                   16.373(7)
_cell_length_c                   18.370(9)
_cell_measurement_reflns_used    4365
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.395
_cell_measurement_theta_min      2.474
_cell_volume                     4952(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25588
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.7661
_exptl_absorpt_correction_T_min  0.7289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8712
_refine_ls_number_restraints     616
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0702
_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^)+(0.1304P)^2^+0.9974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                3963
_reflns_number_total             8712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800217g.txt
_cod_data_source_block           060517f
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C42.50 H43 N6 Nd O18.50'
_cod_database_code               7003831