Heterometallic 3d-4d coordination polymers assembled from trans-[Ru<sup>III</sup>(L)(CN)<sub>2</sub>]<sup>-</sup> tectons and 3d cations.
Marinescu, Gabriela; Madalan, Augustin M.; Maxim, Catalin; Shova, Sergiu; Clérac, Rodolphe; Andruh, Marius; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15455–15464; doi:10.1039/c9dt01593k

data_1551227
_publ_section_title
;
 Heterometallic 3d-4d coordination polymers assembled from
 trans-[Ru<sup>III</sup>(L)(CN)<sub>2</sub>]<sup>-</sup> tectons and 3d
 cations.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15455
_journal_page_last               15464
_journal_paper_doi               10.1039/c9dt01593k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'0.5(C220 H284 Mn6 N52 O52 Ru8), 4(C3 H7 N O), 2(Cl O4)'
_chemical_formula_sum            'C122 H170 Cl2 Mn3 N30 O38 Ru4'
_chemical_formula_weight         3304.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.873(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1723(4)
_cell_length_b                   41.9114(12)
_cell_length_c                   13.5236(4)
_cell_measurement_reflns_used    1985
_cell_measurement_temperature    159.95(10)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      3.50
_cell_volume                     7454.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      159.95(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.623
_diffrn_standards_decay_%        'not applied'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             3402
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         13161
_refine_ls_number_restraints     775
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0668
_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^)+(0.0288P)^2^+11.4533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10469
_reflns_number_total             13161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01593k2.cif
_cod_data_source_block           shi_3147_maan
_cod_depositor_comments
'Adding full bibliography for 1551223--1551228.cif.'
_cod_database_code               1551227
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O14-C59 = O14A-C59A
 1.2 with sigma of 0.01
 Cl1-O19X \\sim Cl1-O19 \\sim Cl1-O16X \\sim Cl1-O16 \\sim Cl1-O17 \\sim
Cl1-O18X \\sim Cl1-O18
 with sigma of 0.01
 N6-C28 \\sim N6A-C28A
 with sigma of 0.01
 O6-N7 \\sim O6A-N7A
 with sigma of 0.04
 Mn1-O6 \\sim Mn1-O6A
 with sigma of 0.01
 O6A-C22A \\sim O6-C22
 with sigma of 0.01
 N7A-C22A \\sim N7-C22
 with sigma of 0.01
 Mn1-O5 \\sim Mn1-O5A
 with sigma of 0.02
 Mn1-C25 \\sim Mn1-C25A
 with sigma of 0.04
 O5-N8 \\sim O5A-N8A
 with sigma of 0.04
 O5-C25 \\sim O5A-C25A
 with sigma of 0.01
 N8-C25 \\sim N8A-C25A
 with sigma of 0.01
 N6-C29 \\sim N6A-C30A
 with sigma of 0.02
 N6-C30 \\sim N6A-C29A
 with sigma of 0.02
 C29-C30 \\sim C30A-C29A
 with sigma of 0.04
 N6-C29 \\sim N6A-C29A \\sim N6-C30 \\sim N6A-C30A
 with sigma of 0.01
 N7-C23 \\sim N7A-C23A
 with sigma of 0.02
 N7-C24X \\sim N7A-C24Y
 with sigma of 0.02
 C23-C24X \\sim C23A-C24Y
 with sigma of 0.04
 N7-C23 \\sim N7A-C24Y \\sim N7-C24X \\sim N7A-C23A
 with sigma of 0.01
 N13-C55 \\sim N13-C55A
 with sigma of 0.01
 N8-C27 \\sim N8A-C27A
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 N8-C26 \\sim N8A-C26A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.04
 N8-C27 \\sim N8-C26 \\sim N8A-C26A \\sim N8A-C27A
 with sigma of 0.01
 N15-C59A \\sim N15-C59
 with sigma of 0.01
 N15-C60A \\sim N15-C60 \\sim N15-C61A \\sim N15-C61
 with sigma of 0.01
 Mn1-O7 \\sim Mn1-O7A
 with sigma of 0.02
 O7-N6 \\sim O7A-N6A
 with sigma of 0.04
 O7-C28 \\sim O7A-C28A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uiso(O18) = Uiso(O18X)
Uiso(O16) = Uiso(O16X) = Uiso(O19X) = Uiso(O19)
Uanis(O14A) = Uanis(O14)
Uanis(C28A) = Uanis(C28)
Uanis(N6) = Uanis(N6A)
Uanis(O6A) = Uanis(O6)
Uanis(C22A) = Uanis(C22)
Uanis(N7) = Uanis(N7A)
Uanis(O5) = Uanis(O5A)
Uanis(C25A) = Uanis(C25)
Uanis(N8A) = Uanis(N8)
Uanis(C29) = Uanis(C29A) = Uanis(C30) = Uanis(C30A)
Uanis(C23) = Uanis(C24Y) = Uanis(C24X) = Uanis(C23A)
Uanis(C61) = Uanis(C61A) = Uanis(C60) = Uanis(C60A)
Uanis(C27) = Uanis(C26A) = Uanis(C26) = Uanis(C27A)
Uanis(C59A) = Uanis(C59)
Uanis(O7) = Uanis(O7A)
4. Others
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=
 Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(O14A)=1-FVAR(1)
 Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=Sof(O14)=FVAR(1)
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=
 Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(N6A)=Sof(O7A)=1-FVAR(2)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(N6)=Sof(O7)=FVAR(2)
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24Y)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(N7A)=Sof(O6A)=1-FVAR(3)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24X)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(N7)=Sof(O6)=FVAR(3)
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(N8A)=Sof(O5A)=1-FVAR(4)
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=Sof(N8)=Sof(O5)=FVAR(4)
 Fixed Sof: C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C55A(0.5) H55D(0.5)
 H55E(0.5) H55F(0.5) O16(0.5) O18(0.5) O19X(0.5) O16X(0.5) O18X(0.5) O19(0.5)
5.a Riding coordinates:
 C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C23(H23A,
 H23B,H23C), C24X(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C55(H55A,H55B,H55C), C23A(H23D,H23E,
 H23F), C24Y(H24D,H24E,H24F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F),
 C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C55A(H55D,H55E,H55F), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C39(H39A,H39B), C40(H40A,H40B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15),
 C34(H34), C35(H35), C36(H36), C38(H38), C41(H41), C43(H43), C44(H44), C45(H45),
  C50(H50), C53(H53), C22(H22), C25(H25), C28(H28), C22A(H22A), C25A(H25A),
 C28A(H28A), C56(H56), C59(H59), C59A(H59A)
;
_olex2_submission_special_instructions 'No special instructions were received'