Synthesis, structure, and luminescent properties of oligothiophene-containing metal‒organic frameworks
Earl, Lyndsey D.; Patrick, Brian O.; Wolf, Michael O.; CrystEngComm 14 (2012) 5801–; doi:10.1039/c2ce25529d

data_7214662
_publ_section_title
;
 Synthesis, structure, and luminescent properties of
 oligothiophene-containing metal--organic frameworks
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5801
_journal_paper_doi               10.1039/c2ce25529d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C40 H36 N4 O6 S2 Zn'
_chemical_formula_weight         798.22
_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                91.810(8)
_cell_angle_beta                 102.910(9)
_cell_angle_gamma                106.455(8)
_cell_formula_units_Z            2
_cell_length_a                   8.6855(15)
_cell_length_b                   12.7109(18)
_cell_length_c                   18.183(3)
_cell_measurement_reflns_used    1605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.31
_cell_measurement_theta_min      2.30
_cell_volume                     1866.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19580
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0596P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                3392
_reflns_number_total             5356
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25529d.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214662