Design of a heterometallic Zn/Ca-MOF decorated by alkoxy on the pore surface exhibiting high fluorescence sensing performance for Fe3+ and Cr2O72−
Ji, Wen-Juan; Liu, Gui-Fang; Wang, Binqiang; Lu, Wenbo; Zhai, Quan-Guo; CrystEngComm  (2020) –; doi:10.1039/D0CE00457J

data_7240681
_publ_section_title
;
 Design of a heterometallic Zn/Ca-MOF decorated by alkoxy on the pore
 surface exhibiting high fluorescence sensing performance for Fe3+ and
 Cr2O72&#x2212;
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00457J
_journal_year                    2020
_chemical_formula_moiety         'C19 H12 Ca0.5 O10 Zn'
_chemical_formula_sum            'C19 H12 Ca0.5 O10 Zn'
_chemical_formula_weight         485.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc24twhc
_audit_creation_date             2020-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-18 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.167(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.761(3)
_cell_length_b                   15.927(2)
_cell_length_c                   13.7189(17)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      2.50
_cell_measurement_theta_min      28.34
_cell_volume                     5444.1(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6775
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.56
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_platon_squeeze_details
;
;
_refine_diff_density_max         0.415
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         6775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+1.4914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                6061
_reflns_number_total             6775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce00457j2.cif
_cod_data_source_block           mo_20180911aa_0m
_cod_original_cell_volume        5444.1(12)
_cod_original_formula_sum        'C19 H12 Ca0.50 O10 Zn'
_cod_database_code               7240681
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C13(H13), C17(H17), C7(H7), C15(H15), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'