A Unique Independent One-Dimensional Green Luminescent Coordination Polymer Nanotube Based on an Unsymmetric Tricarboxylate Linker
Li, Lina; Luo, Junhua; Wang, Shuyun; Sun, Zhihua; Chen, Tianliang; Hong, Maochun; Crystal Growth & Design 11 (2011) 3744–; doi:10.1021/cg200796h

data_4501157
_publ_section_title
;
 A Unique Independent One-Dimensional Green Luminescent Coordination
 Polymer Nanotube Based on an Unsymmetric Tricarboxylate Linker
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3744
_journal_paper_doi               10.1021/cg200796h
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C132 H98 Cd6 N12 O35'
_chemical_formula_sum            'C132 H98 Cd6 N12 O35'
_chemical_formula_weight         3086.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.871(13)
_cell_angle_beta                 77.874(12)
_cell_angle_gamma                72.202(12)
_cell_formula_units_Z            1
_cell_length_a                   11.402(5)
_cell_length_b                   13.866(5)
_cell_length_c                   21.902(9)
_cell_measurement_reflns_used    7084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5106
_cell_measurement_theta_min      2.0687
_cell_volume                     3163(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.1253
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25120
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.5106
_diffrn_reflns_theta_min         2.0687
_diffrn_standards_number         14332
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         14282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                9083
_reflns_number_total             14282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200796h_si_003.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3162(2)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4501157