A turn-on green channel Zn2+ sensor and the resulting zinc(ii) complex as a red channel HPO42− ion sensor: a new approach
Lohar, Somenath; Pal, Siddhartha; Mukherjee, Manjira; Maji, Abhishek; Demitri, Nicola; Chattopadhyay, Pabitra; RSC Advances 7 (2017) 25528–; doi:10.1039/C7RA02175E

data_7236505
_publ_section_title
;
 A turn-on green channel Zn2+ sensor and the resulting zinc(ii) complex as
 a red channel HPO42&#x2212; ion sensor: a new approach
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              25528
_journal_paper_doi               10.1039/C7RA02175E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C90 H70 N18 O6 Zn2, H2 O'
_chemical_formula_sum            'C90 H72 N18 O7 Zn2'
_chemical_formula_weight         1648.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-01-20 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.413(4)
_cell_length_b                   16.514(3)
_cell_length_c                   14.665(3)
_cell_measurement_reflns_used    3655
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      1.75
_cell_volume                     4253.1(16)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS - CCP4'
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_publication_material  'Wingx 2013.03 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28734
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.266
_diffrn_reflns_theta_min         1.142
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.566
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details
;
 Flack x determined using 3650 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.087(16)
_refine_ls_extinction_coef       0.0035(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         14884
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.1063
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1550P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2804
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.853
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                9751
_reflns_number_total             14884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra02175e2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        4253.2(16)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7236505
_shelxl_version_number           2014/6
_shelx_res_checksum              34887