A series of C-Shaped heterometallic Diruthenium(II,III) phosphates: NH4[{M(H2O)5}2Ru2(HPO4)2(PO4)2(H2O)2]·4H2O (M = Mg, Co, Ni and Zn)
Wang, Lin-Lin; Ding, Tuo; Xue, Xiang-Xian; Yang, Jian-Hui; Liu, Bin; Inorganica Chimica Acta 510 (2020) 119730–; doi:10.1016/j.ica.2020.119730

data_1564282
_publ_section_title
;
 A series of C-Shaped heterometallic Diruthenium(II,III) phosphates:
 NH4[{M(H2O)5}2Ru2(HPO4)2(PO4)2(H2O)2]&#x00B7;4H2O (M&#x202F;=&#x202F;Mg,
 Co, Ni and Zn)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119730
_journal_paper_doi               10.1016/j.ica.2020.119730
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'Co2 H26 O28 P4 Ru2, H4 N, 4(H2 O)'
_chemical_formula_sum            'Co2 H38 N O32 P4 Ru2'
_chemical_formula_weight         1008.19
_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'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2030(11)
_cell_length_b                   22.280(2)
_cell_length_c                   10.5341(10)
_cell_measurement_reflns_used    5706
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.976
_cell_measurement_theta_min      2.555
_cell_volume                     2864.0(5)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14631
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.041
_diffrn_reflns_theta_min         2.139
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_description       block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00169(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0386P)^2^+6.2370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2574
_reflns_number_total             2893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Co2Ru2PO4.cif
_cod_data_source_block           xb1774
_cod_database_code               1564282
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.704
_shelx_res_checksum              95177
_shelx_hkl_checksum              18907