Four Novel Coordination Polymers Based on a Flexible Zwitterionic Ligand and Their Framework Dependent Luminescent Properties
Kong, Guo-Qiang; Wu, Chuan-De; Crystal Growth & Design 10 (2010) 4590–; doi:10.1021/cg100885e

data_4502033
_publ_section_title
;
 Four Novel Coordination Polymers Based on a Flexible Zwitterionic Ligand
 and Their Framework Dependent Luminescent Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4590
_journal_paper_doi               10.1021/cg100885e
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C60 H66 Br Cl3 Cu2 N6 O18'
_chemical_formula_weight         1472.53
_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                66.65(3)
_cell_angle_beta                 68.48(3)
_cell_angle_gamma                85.32(3)
_cell_formula_units_Z            1
_cell_length_a                   11.886(2)
_cell_length_b                   12.224(2)
_cell_length_c                   13.111(3)
_cell_measurement_reflns_used    13820
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      3.03
_cell_volume                     1622.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13820
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.414
_refine_diff_density_min         -2.108
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0955
_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^)+(0.0031P)^2^+16.3576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                4561
_reflns_number_total             6345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100885e_si_002.cif
_cod_data_source_block           New1
_cod_original_cell_volume        1622.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502033