Interlayer hydrogen bonding directed magnetic properties for a different number of water-intercalated structural heterometallic phosphates based on paddlewheel units Ru<sub>2</sub>(PO<sub>4</sub>)<sub>4</sub><sup>6</sup>.
Xue, Xiang-Xian; Ding, Tuo; Zhang, Pei; Yang, Jian-Hui; Liu, Bin; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8364–8371; doi:10.1039/d1dt00896j

data_7707370
_publ_section_title
;
 Interlayer hydrogen bonding directed magnetic properties for a different
 number of water-intercalated structural heterometallic phosphates based
 on paddlewheel units
 Ru<sub>2</sub>(PO<sub>4</sub>)<sub>4</sub><sup>6</sup>.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8364
_journal_page_last               8371
_journal_paper_doi               10.1039/d1dt00896j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'H24 Mn3 O28 P4 Ru2, 10(H2 O)'
_chemical_formula_sum            'H44 Mn3 O38 P4 Ru2'
_chemical_formula_weight         1143.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-01 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1522(18)
_cell_length_b                   9.8495(11)
_cell_length_c                   19.642(2)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.875
_cell_measurement_theta_min      4.579
_cell_volume                     3124.9(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15923
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.671
_diffrn_reflns_theta_min         2.427
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.430
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.320
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0896P)^2^+18.5877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2815
_reflns_number_total             2926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00896j2.cif
_cod_data_source_block           pbca
_cod_depositor_comments
'Adding full bibliography for 7707370--7707371.cif.'
_cod_original_cell_volume        3124.8(6)
_cod_database_code               7707370
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.329
_shelx_estimated_absorpt_t_max   0.506
_shelx_res_checksum              76370
_shelx_hkl_checksum              60111