A Non-Centrosymmetric Dual-Emissive Metal‒Organic Framework with Distinct Nonlinear Optical and Tunable Photoluminescence Properties
Li, Lina; Zhang, Shuquan; Han, Liang; Sun, Zhihua; Luo, Junhua; Hong, Maochun; Crystal Growth & Design 13 (2013) 106–; doi:10.1021/cg301243e

data_4507179
_publ_section_title
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 A Non-Centrosymmetric Dual-Emissive Metal--Organic Framework with
 Distinct Nonlinear Optical and Tunable Photoluminescence Properties
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_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              106
_journal_paper_doi               10.1021/cg301243e
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C66 H38 N6 O12 Pb3'
_chemical_formula_sum            'C66 H38 N6 O12 Pb3'
_chemical_formula_weight         1728.63
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.052(2)
_cell_length_b                   29.581(5)
_cell_length_c                   13.319(2)
_cell_measurement_reflns_used    17529
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.0580
_cell_volume                     5536.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0842
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46806
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    9.175
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4203
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.3200
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.468
_refine_diff_density_min         -2.103
_refine_diff_density_rms         0.371
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.118(13)
_refine_ls_extinction_coef       0.00143(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         11852
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.175
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                10884
_reflns_number_total             11852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301243e_si_002.cif
_cod_data_source_block           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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5536.2(15)
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4507179