Luminescent sensing from a new Zn(ii) metal‒organic framework
Liu, Jian-Qiang; Wu, Jian; Li, Fu-Mei; Liu, Wei-Cong; Li, Bao-Hong; Wang, Jun; Li, Qin-Ling; Yadav, Reena; Kumar, Abhinav; RSC Advances 6 (2016) 31161–; doi:10.1039/C6RA01709F

data_7236187
_publ_section_title
;
 Luminescent sensing from a new Zn(ii) metal--organic framework
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              31161
_journal_paper_doi               10.1039/C6RA01709F
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety
'(C2 H8 N), [Zn2 (C21 H10 N O8) (C2 H3 O2)], 0.5(C3 H7 N O)'
_chemical_formula_sum            'C26.5 H24.5 N2.5 O10.5 Zn2'
_chemical_formula_weight         676.72
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-17 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.0306(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.109(2)
_cell_length_b                   7.9520(5)
_cell_length_c                   18.4662(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4538.0(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11624
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.255
_exptl_absorpt_coefficient_mu    1.096
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4432
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                3413
_reflns_number_total             4432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra01709f2.cif
_cod_data_source_block           zn
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7236187
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.803
_shelx_res_checksum              36341
_shelx_fab_checksum              43082