Dinuclear Zinc(II) Macrocyclic Complex as Receptor for Selective Fluorescence Sensing of Pyrophosphate.
Mesquita, Lígia M; André, Vânia; Esteves, Catarina V.; Palmeira, Tiago; Berberan-Santos, Mário N; Mateus, Pedro; Delgado, Rita; Inorganic chemistry 55 (2016) 2212–2219; doi:10.1021/acs.inorgchem.5b02596

data_4347012
_publ_section_title
;
 Dinuclear Zinc(II) Macrocyclic Complex as Receptor for Selective
 Fluorescence Sensing of Pyrophosphate.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2212
_journal_page_last               2219
_journal_paper_doi               10.1021/acs.inorgchem.5b02596
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C45.5 H52 N9 O7.5 Zn2'
_chemical_formula_weight         975.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                111.030(5)
_cell_angle_beta                 91.991(5)
_cell_angle_gamma                101.809(5)
_cell_formula_units_Z            8
_cell_length_a                   22.323(2)
_cell_length_b                   24.481(2)
_cell_length_c                   24.687(2)
_cell_measurement_reflns_used    19567
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.804
_cell_measurement_theta_min      0.890
_cell_volume                     12239.3(19)
_computing_cell_refinement       'BRUKER SMART (Bruker, 2005)'
_computing_data_collection       'BRUKER SMART (Bruker, 2005)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP 3.2 (Farrugia, 1997) and Mercury 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.1535
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_number            50685
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.804
_diffrn_reflns_theta_min         0.890
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2272
_refine_ls_number_reflns         50685
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      2.223
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1164P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19567
_reflns_number_total             50685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02596_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        12239(2)
_cod_original_formula_sum        'C45.50 H52 N9 O7.50 Zn2'
_cod_database_code               4347012
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              37338
_shelx_hkl_checksum              24914