#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:07:59 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/99/7049930.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7049930
loop_
_publ_author_name
'Fan, Xiao-Meng'
'Li, Jing-Yu'
'Wang, Lin-Lin'
'Zhou, Zi-Qin'
'Tian, Yu-Chen'
'Yang, Jian-Hui'
'Liu, Bin'
_publ_section_title
;
 Alkali counterions tune diruthenium(iii,iii)-based ferrimagnetic chain
 structured antiferromagnets exhibiting step-like hysteresis loops.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8039
_journal_page_last               8043
_journal_paper_doi               10.1039/c9dt01295h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'H11 O18 P4 Ru2, 2(H2 O)'
_chemical_formula_sum            'H15 O20 P4 Ru2'
_chemical_formula_weight         661.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-29 deposited with the CCDC.    2019-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                94.658(3)
_cell_angle_beta                 98.754(3)
_cell_angle_gamma                112.864(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4047(14)
_cell_length_b                   7.6292(16)
_cell_length_c                   7.6771(15)
_cell_measurement_reflns_used    2247
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.93
_cell_volume                     390.25(13)
_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 0.980
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2211
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.845
_diffrn_reflns_theta_min         2.933
_exptl_absorpt_coefficient_mu    2.455
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.813
_exptl_crystal_description       plate
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0295
_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/[σ²(Fo²)+(0.0117P)²+1.6924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1353
_reflns_number_total             1592
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01295h2.cif
_cod_data_source_block           xb0334_0m
_cod_depositor_comments
'Adding full bibliography for 7049930--7049933.cif.'
_cod_database_code               7049930
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.791
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.34945(6) 0.99579(6) 0.92359(5) 0.01148(11) Uani 1 1 d . .
P1 P 0.51040(18) 0.75777(17) 0.69805(15) 0.0125(3) Uani 1 1 d . .
P2 P 0.28546(18) 0.66199(18) 1.13531(16) 0.0153(3) Uani 1 1 d . .
O1 O 0.3319(5) 0.8056(5) 0.7181(4) 0.0161(7) Uani 1 1 d . .
O2 O 0.6581(5) 0.8115(5) 0.8780(4) 0.0144(7) Uani 1 1 d . .
O3 O 0.6338(5) 0.8838(5) 0.5717(4) 0.0203(8) Uani 1 1 d D .
O4 O 0.4389(5) 0.5465(5) 0.6263(4) 0.0164(7) Uani 1 1 d . .
O5 O 0.1845(5) 0.7773(5) 1.0412(4) 0.0165(7) Uani 1 1 d . .
O6 O 0.5063(5) 0.7900(5) 1.2131(4) 0.0168(7) Uani 1 1 d . .
O7 O 0.1831(6) 0.5743(6) 1.2854(5) 0.0251(8) Uani 1 1 d D .
O8 O 0.2700(6) 0.4945(5) 0.9986(5) 0.0237(8) Uani 1 1 d D .
O9 O 0.0540(5) 0.9823(6) 0.7693(5) 0.0250(9) Uani 1 1 d D .
O10 O 0.9581(6) 0.7165(6) 0.4112(5) 0.0270(9) Uani 1 1 d D .
H3 H 0.584(10) 0.840(10) 0.464(4) 0.06(2) Uiso 1 1 d D .
H7 H 0.111(6) 0.625(6) 1.322(6) 0.005(12) Uiso 1 1 d D .
H8 H 0.285(12) 0.408(9) 1.052(10) 0.08(3) Uiso 1 1 d D .
H9A H 0.056(9) 1.078(6) 0.720(8) 0.038(19) Uiso 1 1 d D .
H10A H 0.849(4) 0.636(6) 0.417(6) 0.010(13) Uiso 1 1 d D .
H9B H -0.046(6) 0.939(8) 0.815(7) 0.029(17) Uiso 1 1 d D .
H10B H 0.992(9) 0.765(9) 0.517(4) 0.04(2) Uiso 1 1 d D .
H4 H 0.500000 0.500000 0.500000 0.07(3) Uiso 1 2 d S P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ru1 O5 90.03(14) . .
O1 Ru1 O6 87.88(14) . 2_677
O5 Ru1 O6 174.81(13) . 2_677
O1 Ru1 O2 174.64(13) . 2_677
O5 Ru1 O2 89.41(13) . 2_677
O6 Ru1 O2 92.23(13) 2_677 2_677
O1 Ru1 O9 85.47(14) . .
O5 Ru1 O9 87.07(14) . .
O6 Ru1 O9 88.03(14) 2_677 .
O2 Ru1 O9 89.18(14) 2_677 .
O1 Ru1 Ru1 93.29(9) . 2_677
O5 Ru1 Ru1 92.79(9) . 2_677
O6 Ru1 Ru1 92.07(9) 2_677 2_677
O2 Ru1 Ru1 92.05(9) 2_677 2_677
O9 Ru1 Ru1 178.75(11) . 2_677
O4 P1 O1 109.97(19) . .
O4 P1 O2 110.83(18) . .
O1 P1 O2 110.44(18) . .
O4 P1 O3 110.18(19) . .
O1 P1 O3 110.7(2) . .
O2 P1 O3 104.63(19) . .
O5 P2 O7 111.8(2) . .
O5 P2 O6 110.30(18) . .
O7 P2 O6 109.1(2) . .
O5 P2 O8 108.5(2) . .
O7 P2 O8 107.6(2) . .
O6 P2 O8 109.5(2) . .
P1 O1 Ru1 120.96(18) . .
P1 O2 Ru1 119.81(18) . 2_677
P1 O3 H3 113(5) . .
P1 O4 H4 119.1(2) . .
P2 O5 Ru1 118.57(19) . .
P2 O6 Ru1 117.35(18) . 2_677
P2 O7 H7 115(3) . .
P2 O8 H8 110(6) . .
Ru1 O9 H9A 118(4) . .
Ru1 O9 H9B 118(4) . .
H9A O9 H9B 110(6) . .
H10A O10 H10B 97(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.007(3) .
Ru1 O5 2.021(3) .
Ru1 O6 2.044(3) 2_677
Ru1 O2 2.052(3) 2_677
Ru1 O9 2.284(4) .
Ru1 Ru1 2.3305(9) 2_677
P1 O4 1.512(3) .
P1 O1 1.527(3) .
P1 O2 1.541(3) .
P1 O3 1.562(3) .
P2 O5 1.518(3) .
P2 O7 1.532(4) .
P2 O6 1.533(3) .
P2 O8 1.543(4) .
O3 H3 0.84(2) .
O4 H4 1.214(3) .
O7 H7 0.838(19) .
O8 H8 0.84(2) .
O9 H9A 0.85(2) .
O9 H9B 0.83(2) .
O10 H10A 0.814(19) .
O10 H10B 0.82(2) .
