A sensitive photoluminescent chemosensor for cyanide in water based on a zinc coordination polymer bearing ditert-butyl-bipyridine.
Rosales-Vázquez, Luis D; Valdes-García, Josue; Bazany-Rodríguez, Iván J; Germán-Acacio, Juan M; Martínez-Otero, Diego; Vilchis-Néstor, Alfredo R; Morales-Luckie, Raúl; Sánchez-Mendieta, Víctor; Dorazco-González, Alejandro; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12407–12420; doi:10.1039/c9dt01861a

data_7700380
_publ_section_title
;
 A sensitive photoluminescent chemosensor for cyanide in water based on a
 zinc coordination polymer bearing ditert-butyl-bipyridine.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12407
_journal_page_last               12420
_journal_paper_doi               10.1039/c9dt01861a
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C26 H36 N2 O5 Zn), 7(H2 O)'
_chemical_formula_sum            'C52 H86 N4 O17 Zn2'
_chemical_formula_weight         1169.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-11 deposited with the CCDC.    2019-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9508(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2334(2)
_cell_length_b                   11.2034(3)
_cell_length_c                   27.9409(7)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.39
_cell_measurement_theta_min      3.18
_cell_volume                     2874.78(12)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24041
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         3.180
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       needle
_exptl_crystal_F_000             1244
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         8618
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+1.0468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8419
_reflns_number_total             8618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01861a2.cif
_cod_data_source_block           cu_096GOI16_0m
_cod_depositor_comments
'Adding full bibliography for 7700379--7700381.cif.'
_cod_database_code               7700380
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              23924