Synthesis, crystal structure and selected properties of two new peroxidomolybdates
Sławińska, Adrianna; Serda, Paweł; Oszajca, Marcin; Pamin, Katarzyna; Połtowicz, Jan; Łasocha, Wiesław; Polyhedron 183 (2020) 114530–; doi:10.1016/j.poly.2020.114530

data_1566069
_publ_section_title
;
 Synthesis, crystal structure and selected properties of two new
 peroxidomolybdates
;
_journal_name_full               Polyhedron
_journal_page_first              114530
_journal_paper_doi               10.1016/j.poly.2020.114530
_journal_volume                  183
_journal_year                    2020
_chemical_absolute_configuration .
_chemical_formula_moiety         'K, C6 H4 Mo N O8, O '
_chemical_formula_sum            'C6 H4 K Mo N O9'
_chemical_formula_weight         369.1
_chemical_name_systematic
'Potassium [poly-bis(\h2-peroxido)oxido-\m-(1-oxo-\kO-pyridine-4-carboxylate-\kO)]molybdate(VI) hydrate'
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.311(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2477(3)
_cell_length_b                   19.5475(5)
_cell_length_c                   6.9631(2)
_cell_measurement_temperature    293
_cell_volume                     1172.65(6)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'powder diffractometer'
_diffrn_measurement_device_type  ' PANalytical X'Pert PRO MPD'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_source_type              X-ray
_exptl_absorpt_coefficient_mu    12.775
_exptl_crystal_density_diffrn    2.0909
_exptl_crystal_description       'very fine powder'
_exptl_crystal_F_000             720
_pd_char_colour                  yellow
_pd_instr_location
; 
Faculty of Chemistry, Jagiellonian University, Krakow
;
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        74.992
_pd_meas_2theta_range_min        3.014
_pd_meas_number_of_points        5483
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        74.992
_pd_proc_2theta_range_min        3.014
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0457
_pd_proc_ls_prof_wR_expected     0.0159
_pd_proc_ls_prof_wR_factor       0.0572
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.77
_refine_ls_goodness_of_fit_all   3.59
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     78
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.0452
_refine_ls_shift/su_mean         0.0032
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0784
_refine_ls_wR_factor_gt          0.0782
_cod_data_source_file            Poly-2020-183-114530.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1172.65(7)
_cod_original_formula_sum        'C6 H4 K1 Mo1 N1 O9'
_cod_database_code               1566069