Influence of Conformational Flexibility on Self-Assembly and Luminescence Properties of Lanthanide Coordination Polymers with Flexibleexo-Bidentate Biphenol Derivatives
Yanling Guo; Wei Dou; Xiaoyan Zhou; Weisheng Liu; Wenwu Qin; Zhipeng Zang; Hongrui Zhang; Daqi Wang; Inorganic Chemistry 48 (2009) 3581–3590; doi:10.1021/ic802060e

data_4301944
_publ_contact_author_address
; Department of Chemistry and State Key Laboratory 
  of Applied Organic Chemistry, 
  Lanzhou University, Lanzhou 210093, China 
  State Key Laboratory of Coordination Chemistry,
  Nanjing University, Nanjing 210093, China
;
_publ_contact_author_email       ' liuws@lzu.edu.cn '
_publ_contact_author_fax         ' +86-931-8912582 '
_publ_contact_author_name        'Weisheng Liu'
_publ_contact_author_phone       ' +86-931-8915151 '
_publ_section_title
;
Influence of Conformational Flexibility on Self-Assembly and Luminescence
Properties of Lanthanide Coordination Polymers with Flexibleexo-Bidentate
Biphenol Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3581
_journal_page_last               3590
_journal_paper_doi               10.1021/ic802060e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C46 H46 Br2 N5 Nd O17'
_chemical_formula_weight         1244.94
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.657(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.013(7)
_cell_length_b                   22.404(12)
_cell_length_c                   18.865(10)
_cell_measurement_reflns_used    3292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.36
_cell_measurement_theta_min      2.34
_cell_volume                     5494(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1119
_diffrn_reflns_av_sigmaI/netI    0.1395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27494
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_T_max  0.7084
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9921
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1800
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                3861
_reflns_number_total             9921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802060e_si_001_2.cif
_cod_data_source_block           '[2]'
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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_database_code               4301944