Heterotrimetallic Ni<sub>2</sub>Ln<sub>2</sub>Fe<sub>3</sub> chain complexes based on [Fe(1-CH<sub>3</sub>im)(CN)<sub>5</sub>]<sup>2</sup>.
Zeng, Min; Hu, Kong-Qiu; Liu, Cai-Ming; Kou, Hui-Zhong; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6427–6431; doi:10.1039/d1dt00693b

data_7707165
_publ_section_title
;
 Heterotrimetallic Ni<sub>2</sub>Ln<sub>2</sub>Fe<sub>3</sub> chain
 complexes based on [Fe(1-CH<sub>3</sub>im)(CN)<sub>5</sub>]<sup>2</sup>.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6427
_journal_page_last               6431
_journal_paper_doi               10.1039/d1dt00693b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C80 H95 Fe3 Gd2 N30 Ni2 O14, 4[C3H7NO], 15[H2O]'
_chemical_formula_sum            'C92 H153 Fe3 Gd2 N34 Ni2 O33'
_chemical_formula_weight         2862.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.425(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.933(3)
_cell_length_b                   13.0976(15)
_cell_length_c                   39.297(5)
_cell_measurement_reflns_used    21600
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      2.2460
_cell_measurement_theta_min      29.1313
_cell_volume                     13588(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            58390
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5876
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.00036(5)
_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   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11917
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0931
_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^)+(0.0346P)^2^+386.6927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11446
_reflns_number_total             11917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00693b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707165--7707166.cif.
;
_cod_database_code               7707165
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.842
_shelx_estimated_absorpt_t_min   0.687
_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. Shared sites
{O7, O1W}
{C2, C2A}
{C8, C8A}
3. Restrained distances
 N14-C30 = C30-N17 = N17-C43 = C43-C42 = C42-N14
 1.36 with sigma of 0.01
 N17-C40
 1.42 with sigma of 0.02
 C40-C43 = C40-C30
 2.5 with sigma of 0.02
 Fe2-C41 = Fe2-C47 = Fe2-C31
 1.95 with sigma of 0.02
 Fe2-N19 = Fe2-N16 = Fe2-N13
 3.1 with sigma of 0.02
4. Restrained planarity
 N14, N17, C30, C42, C43, C40
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(N16) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.01
Uanis(C54) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O7) = Uanis(O1W)
Uanis(C2) = Uanis(C2A)
Uanis(C8) = Uanis(C8A)
6. Rigid body (RIGU) restrains
 O7, N21, C52, C53, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Fe2, C9, C30, C31, C40, C41, C42, C43, C47, N10, N13, N14, N16, N17, N19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=
 Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=FVAR(1)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=1-FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 FVAR(2)
 Fixed Sof: C30(0.5) H30(0.5) C31(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C47(0.5) N13(0.5) N14(0.5)
 N16(0.5) N17(0.5) N19(0.5) O1W(0.5) O7(0.5) N21(0.5) C52(0.5) H52(0.5)
 C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C7(H7A,H7B), C8(H8A,H8B), C2A(H2AA,H2AB), C8A(H8AA,H8AB),
 C7A(H7AA,H7AB)
8.b Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C37A(H37D,H37E,H37F),
 C38A(H38D,H38E,H38F), C40(H40A,H40B,H40C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C)
8.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C23(H23), C25(H25), C30(H30), C36(H36), C36A(H36A),
 C42(H42), C43(H43), C52(H52)
8.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_shelx_res_checksum              66806
_shelx_fab_checksum              44616
_olex2_submission_special_instructions 'No special instructions were received'