A Series of Metal‒Organic Frameworks Based on Different Salicylic Derivatives and 1,1′-(1,4-Butanediyl)bis(imidazole) Ligand: Syntheses, Structures, and Luminescent Properties
Yang, Yan; Du, Peng; Ma, Jian-Fang; Kan, Wei-Qiu; Liu, Bo; Yang, Jin; Crystal Growth & Design 11 (2011) 5540–; doi:10.1021/cg201118x

data_4501340
_publ_section_title
;
 A Series of Metal--Organic Frameworks Based on Different Salicylic
 Derivatives and 1,1&#x2032;-(1,4-Butanediyl)bis(imidazole) Ligand:
 Syntheses, Structures, and Luminescent Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5540
_journal_paper_doi               10.1021/cg201118x
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C17 H18 N4 O6 S Zn, 0.5H2O'
_chemical_formula_sum            'C17 H19 N4 O6.5 S Zn'
_chemical_formula_weight         480.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c 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                   14.9735(6)
_cell_length_b                   9.3372(3)
_cell_length_c                   14.3187(6)
_cell_measurement_reflns_used    4396
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0620
_cell_measurement_theta_min      2.9331
_cell_volume                     2001.91(13)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7336
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+1.3789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                2655
_reflns_number_total             3000
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg201118x_si_002.cif
_cod_data_source_block           Compound-13
_cod_original_sg_symbol_Hall     'P 2c -2ac  '
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C17 H19 N4 O6.50 S Zn'
_cod_database_code               4501340