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_7214663
_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            'C201 H257 N15 O32 S12 Zn6'
_chemical_formula_weight         4172.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.737(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.138(2)
_cell_length_b                   39.627(2)
_cell_length_c                   22.721(2)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.22
_cell_volume                     23843(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16035
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.72
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8784
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1385
_refine_ls_number_reflns         16035
_refine_ls_number_restraints     1977
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                10893
_reflns_number_total             16035
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25529d.txt
_cod_data_source_block           5
_cod_original_cell_volume        23844(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214663