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_7214406
_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            'C56 H72 Cl6 Er4 N8 O44 Zn'
_chemical_formula_weight         2508.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                   18.8840(17)
_cell_length_b                   18.8840(17)
_cell_length_c                   22.448(3)
_cell_measurement_reflns_used    1354
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.09
_cell_measurement_theta_min      2.37
_cell_volume                     8005.1(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1124
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20704
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    4.747
_exptl_absorpt_correction_T_max  0.6232
_exptl_absorpt_correction_T_min  0.4081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0645P)^2^+58.0925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                2163
_reflns_number_total             3622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00125g2.cif
_cod_data_source_block           CCDC_979007(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_sg_symbol_H-M      I41/a
_cod_database_code               7214406