Bifunctional colorimetric chemosensing of fluoride and cyanide ions by nickel-POCOP pincer receptors.
Salomón-Flores, María K; Bazany-Rodríguez, Iván J; Martínez-Otero, Diego; García-Eleno, Marco A; Guerra-García, Jorge J; Morales-Morales, David; Dorazco-González, Alejandro; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4950–4959; doi:10.1039/c6dt04897h

data_7042233
_publ_section_title
;
 Bifunctional colorimetric chemosensing of fluoride and cyanide ions by
 nickel-POCOP pincer receptors.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4950
_journal_page_last               4959
_journal_paper_doi               10.1039/c6dt04897h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C30 H23 Br0.69 Cl0.31 Ni O3 P2'
_chemical_formula_sum            'C30 H23 Br0.69 Cl0.31 Ni O3 P2'
_chemical_formula_weight         618.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-20 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_volume                     2569.87(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_max       21
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_diffrn_reflns_number            23685
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    2.013
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1257
_exptl_crystal_preparation       ', Luminescent,spectroscopic '
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+1.3580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4989
_reflns_number_total             5861
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7042233.cif.'
_cod_database_code               7042233
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