A novel approach for obtaining α,β-diaminophosphonates bearing structurally diverse side chains and their interactions with transition metal ions studied by ITC
Lenartowicz, Paweł; Witkowska, Danuta; Żyszka-Haberecht, Beata; Dziuk, Błażej; Ejsmont, Krzysztof; Świątek-Kozłowska, Jolanta; Kafarski, Paweł; RSC Advances 10 (2020) 24045–24056; doi:10.1039/D0RA03764H

data_7240773
_publ_section_title
;
 A novel approach for obtaining \a,\b-diaminophosphonates bearing
 structurally diverse side chains and their interactions with transition
 metal ions studied by ITC
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              24045
_journal_page_last               24056
_journal_paper_doi               10.1039/D0RA03764H
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C13 H25 N2 O6 P'
_chemical_formula_weight         336.32
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-23 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.329(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9692(3)
_cell_length_b                   17.6005(5)
_cell_length_c                   10.3762(3)
_cell_measurement_reflns_used    11346
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      2.689
_cell_volume                     1695.94(10)
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       \w--scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.689
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.191
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
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_exptl_crystal_size_max          0.5
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_refine_diff_density_max         0.362
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_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2510
_reflns_number_total             3315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra03764h2.cif
_cod_data_source_block           BD334_a
_cod_depositor_comments
'Adding full bibliography for 7240772--7240773.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240773
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              65540