Construction of three pH-dependent luminescent metal‒organic frameworks with 3-(4-carboxyphen-yl)-1,3-benzoimidazole
Li, Teng; Hong, Xu-Jia; Liu, Xiang; Chen, Rong; Zhan, Qing-Guang; Xu, Xuan; Cai, Yue-Peng; CrystEngComm 16 (2014) 3883–; doi:10.1039/c4ce00125g

data_7214405
_publ_section_title
;
 Construction of three pH-dependent luminescent metal--organic frameworks
 with 3-(4-carboxyphen-yl)-1,3-benzoimidazole
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3883
_journal_paper_doi               10.1039/c4ce00125g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C28 H18 N4 O4 Zn'
_chemical_formula_weight         539.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 127.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.359(3)
_cell_length_b                   14.308(6)
_cell_length_c                   18.162(7)
_cell_measurement_reflns_used    668
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.82
_cell_measurement_theta_min      2.27
_cell_volume                     2330.1(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1174
_diffrn_reflns_av_sigmaI/netI    0.2040
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9286
_diffrn_reflns_theta_full        24.27
_diffrn_reflns_theta_max         24.27
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.8887
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0100P)^2^+0.4800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                1317
_reflns_number_total             3403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00125g2.cif
_cod_data_source_block           CCDC_979006(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2330.1(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214405