1D, 2D, and 3D Metal−Organic Frameworks Based on Bis(imidazole) Ligands and Polycarboxylates: Syntheses, Structures, and Photoluminescent Properties
Zhang, Lai-Ping; Ma, Jian-Fang; Yang, Jin; Liu, Ying-Ying; Wei, Guo-Hua; Crystal Growth & Design 9 (2009) 4660–; doi:10.1021/cg900460k

data_4511122
_publ_section_title
;
 1D, 2D, and 3D Metal&#x2212;Organic Frameworks Based on Bis(imidazole)
 Ligands and Polycarboxylates: Syntheses, Structures, and Photoluminescent
 Properties
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4660
_journal_paper_doi               10.1021/cg900460k
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C36 H34 N8 O11 Zn2, 2.5(H2 O)'
_chemical_formula_sum            'C36 H39 N8 O13.5 Zn2'
_chemical_formula_weight         930.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.871(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.142(3)
_cell_length_b                   24.401(5)
_cell_length_c                   14.707(4)
_cell_measurement_reflns_used    9059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3969.8(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Higashi,T (1995) Program for absorption correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9059
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+5.6735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                6079
_reflns_number_total             9059
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg900460k_si_002.cif
_cod_data_source_block           Compound-7
_cod_original_sg_symbol_Hall     '-P 2yn   '
_cod_original_sg_symbol_H-M      'P 21/n  '
_cod_original_formula_sum        'C36 H39 N8 O13.50 Zn2'
_cod_database_code               4511122