Complex formation of copper(ii), nickel(ii) and zinc(ii) with ethylophosphonoacetohydroxamic acid: solution speciation, synthesis and structural characterization
Ostrowska, Malgorzata; Golenya, Irina A.; Haukka, Matti; Fritsky, Igor O.; Gumienna-Kontecka, Elzbieta; New Journal of Chemistry 43 (2019) 10237–; doi:10.1039/C9NJ01175G

data_7058394
_publ_section_title
;
 Complex formation of copper(ii), nickel(ii) and zinc(ii) with
 ethylophosphonoacetohydroxamic acid: solution speciation, synthesis and
 structural characterization
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10237
_journal_paper_doi               10.1039/C9NJ01175G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C14 H16 Cu N3 O5 P, 2(H2 O)'
_chemical_formula_sum            'C14 H20 Cu N3 O7 P'
_chemical_formula_weight         436.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7384(2)
_cell_length_b                   12.0645(2)
_cell_length_c                   14.2492(3)
_cell_measurement_reflns_used    6923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1674.08(6)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.212
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            'bluish green'
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0310P)^2^+2.7601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3316
_reflns_number_total             3845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01175g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7058393--7058394.cif.'
_cod_database_code               7058394
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              44638