Complexes of phosphonate and phosphinate derivatives of dipicolylamine
Hlinová, Veronika; Jaroš, Adam; David, Tomáš; Císařová, Ivana; Kotek, Jan; Kubíček, Vojtěch; Hermann, Petr; New Journal of Chemistry 42 (2018) 7713–; doi:10.1039/C8NJ00100F

data_7057210
_publ_section_title
;
 Complexes of phosphonate and phosphinate derivatives of dipicolylamine
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7713
_journal_paper_doi               10.1039/C8NJ00100F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C13 H15 Cl Cu N3 O3 P, 3(H2 O)'
_chemical_formula_sum            'C13 H21 Cl Cu N3 O6 P'
_chemical_formula_weight         445.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-07 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
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_diffrn_detector_area_resol_mean 8.3333
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0449
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.1929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
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_reflns_number_gt                3393
_reflns_number_total             4103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00100f2.cif
_cod_data_source_block           cudpap
_cod_depositor_comments
'Adding full bibliography for 7057202--7057211.cif.'
_cod_original_cell_volume        889.62(9)
_cod_database_code               7057210
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              10193