An one-dimensional chain of manganese(II) bridged peroxomolybdate isolated from aqueous Mn-polymolybdate-H2O2 system
Shang, Jining; Li, Xiang; Ren, Yuanhang; Ding, Hongxin; Cao, Jiapeng; He, Rui; Yue, Bin; He, Heyong; Dalton Transactions  (2023) –; doi:10.1039/D3DT01243C

data_7713276
_publ_section_title
;
 An one-dimensional chain of manganese(II) bridged peroxomolybdate
 isolated from aqueous Mn-polymolybdate-H2O2 system
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01243C
_journal_year                    2023
_chemical_formula_sum            'Cs8 Mn2 Mo14 O65'
_chemical_formula_weight         3556.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.5716(17)
_cell_length_b                   10.7966(8)
_cell_length_c                   12.5938(9)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.10
_cell_measurement_theta_min      4.47
_cell_volume                     3205.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.163
_diffrn_reflns_theta_min         3.262
_exptl_absorpt_coefficient_mu    41.593
_exptl_absorpt_correction_T_max  0.012
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.685
_exptl_crystal_density_meas      3.704
_exptl_crystal_description       block
_exptl_crystal_F_000             3770
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         5.727
_refine_diff_density_min         -4.579
_refine_diff_density_rms         0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0849P)^2^+175.1546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3088
_reflns_number_total             3235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01243c3.cif
_cod_data_source_block           ga_200721ca_a
_cod_database_code               7713276
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.032
_shelx_estimated_absorpt_t_max   0.095
_shelx_res_checksum              15366
_shelx_hkl_checksum              42517