Bis(ethylenediammonium) μ-ethylenediaminetetraacetato-1κ3 O,N,O′:2κ3 O′′,N′,O′′′-bis[trioxidomolybdate(VI)] tetrahydrate
Yaffa, Lamine; Seye, Dame; Kama, Antoine Blaise; Toure, Assane; Diop, Cheikh Abdoul Khadir; IUCrData 9 (2024) x240667–; doi:10.1107/S2414314624006679

data_1572129
_publ_section_title
;
 Bis(ethylenediammonium) \m-ethylenediaminetetraacetato-1\k3
 O,N,O&#x2032;:2\k3
 O&#x2032;&#x2032;,N&#x2032;,O&#x2032;&#x2032;&#x2032;-bis[trioxidomolybdate(VI)]
 tetrahydrate
;
_journal_coeditor_code           BH4085
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x240667
_journal_paper_doi               10.1107/S2414314624006679
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac
'(C2 H10 N2 )2 [Mo2 (C10 H12 N2 O8) O6], 4H2 O'
_chemical_formula_moiety         'C10 H12 Mo2 N2 O14, 2(C2 H10 N2), 4(H2 O)'
_chemical_formula_sum            'C14 H40 Mo2 N6 O18'
_chemical_formula_weight         772.40
_chemical_name_systematic
;Bis(ethylenediammonium)
\m-ethylenediaminetetraacetato-1\k^3^<i>O</i>,<i>N</i>,<i>O</i>':2\k^3^<i>O</i>'',<i>N</i>',<i>O</i>'''-bis[trioxidomolybdate(VI)]
tetrahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.716(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5897(14)
_cell_length_b                   7.5100(4)
_cell_length_c                   16.3743(10)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.86
_cell_volume                     2768.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/32</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24031
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.809
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.672
_refine_diff_density_min         -1.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0247P)^2^+9.3382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                2946
_reflns_number_total             3192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4085.cif
_cod_data_source_block           I
_cod_database_code               1572129