Eight Two-Dimensional and Three-Dimensional Metal−Organic Frameworks Based on a Flexible Tetrakis(imidazole) Ligand: Synthesis, Topological Structures, and Photoluminescent Properties
Bai, Hong-Ye; Ma, Jian-Fang; Yang, Jin; Zhang, Lai-Ping; Ma, Ji-Cheng; Liu, Ying-Ying; Crystal Growth & Design 10 (2010) 1946–; doi:10.1021/cg100032n

data_4501512
_publ_section_title
;
 Eight Two-Dimensional and Three-Dimensional Metal&#x2212;Organic
 Frameworks Based on a Flexible Tetrakis(imidazole) Ligand: Synthesis,
 Topological Structures, and Photoluminescent Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1946
_journal_paper_doi               10.1021/cg100032n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C33 H28 N8 O8 Zn2, 3.5(H2 O)'
_chemical_formula_sum            'C33 H35 N8 O11.5 Zn2'
_chemical_formula_weight         858.43
_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
_cell_angle_beta                 93.941(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.475(5)
_cell_length_b                   10.366(5)
_cell_length_c                   34.917(5)
_cell_measurement_reflns_used    6276
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.1
_cell_volume                     7032(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            24445
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0699
_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^)+(0.1590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                4811
_reflns_number_total             6276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100032n_si_002.cif
_cod_data_source_block           Compound-3
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C33 H35 N8 O11.50 Zn2'
_cod_database_code               4501512