A novel pH-sensitive method for the quantification of Ca<sup>2+</sup> ions by complexometric titration with Na<sub>3</sub>HEDTA.
Bhochiya, Rahul; Mondal, Pradip Kumar; Balkrishna, Shah Jaimin; Analytical methods : advancing methods and applications 16 (2024) 5628–5632; doi:10.1039/d4ay00782d

data_1572206
_publ_section_title
;
 A novel pH-sensitive method for the quantification of Ca<sup>2+</sup>
 ions by complexometric titration with Na<sub>3</sub>HEDTA.
;
_journal_issue                   33
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              5628
_journal_page_last               5632
_journal_paper_doi               10.1039/d4ay00782d
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C10 H24 Ca2 N2 O14.75'
_chemical_formula_weight         488.47
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                81.259(2)
_cell_angle_beta                 87.322(2)
_cell_angle_gamma                68.522(2)
_cell_formula_units_Z            4
_cell_length_a                   10.1835(7)
_cell_length_b                   12.9146(9)
_cell_length_c                   16.3030(11)
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      66.77
_cell_measurement_theta_min      4.29
_cell_volume                     1971.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        62.490
_diffrn_reflns_theta_max         62.490
_diffrn_reflns_theta_min         2.742
_exptl_absorpt_coefficient_mu    5.695
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         1.782
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+5.0551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5693
_reflns_number_total             6121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ay00782d1.cif
_cod_data_source_block           CaEDTA
_cod_depositor_comments
;
          Adding full bibliography for 1572206.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H96 Ca8 N8 O59'
_cod_original_formula_weight         1953.88
_cod_original_formula_units_Z            1
_cod_database_code               1572206
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.482
_shelx_estimated_absorpt_t_max   0.726
_shelx_res_checksum              61495
_shelx_hkl_checksum              63008