A family of 3d metal clusters based on N–N single bonds bridged quasi-linear trinuclear cores: the Mn analogue displaying single-molecule magnet behavior
Wang, Kai; Tang, Shen; Hu, Zhao-Bo; Zou, Hua-Hong; Wang, Xiao-Lu; Li, Yan; Zhang, Shu-Hua; Chen, Zi-Lu; Liang, Fu-Pei; RSC Advances 8 (2018) 6218–; doi:10.1039/C7RA12844D

data_7230094
_publ_section_title
;
 A family of 3d metal clusters based on N--N single bonds bridged
 quasi-linear trinuclear cores: the Mn analogue displaying single-molecule
 magnet behavior
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              6218
_journal_paper_doi               10.1039/C7RA12844D
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C62 H42 Cu6 N14 O12'
_chemical_formula_sum            'C62 H42 Cu6 N14 O12'
_chemical_formula_weight         1556.34
_chemical_name_systematic        SuperNova
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-29 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                89.892(4)
_cell_angle_beta                 73.514(4)
_cell_angle_gamma                82.879(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9690(6)
_cell_length_b                   14.4468(6)
_cell_length_c                   17.6248(9)
_cell_measurement_reflns_used    12237
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      28.5345
_cell_measurement_theta_min      2.9416
_cell_volume                     2898.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -20.00   24.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000   90.0000 44

  2 omega  -17.00    8.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  -30.0000 25

  3 omega  -49.00   45.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000 -180.0000 94

  4 omega   -1.00   89.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  -30.0000 90

  5 omega   65.00   96.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  150.0000 31

  6 omega  -47.00  -21.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -38.0000   30.0000 26

  7 omega  -52.00   45.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -38.0000   60.0000 97

  8 omega  -91.00  -12.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -57.0000 -180.0000 79

  9 omega  -49.00   45.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000  -60.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0329542000
_diffrn_orient_matrix_UB_12      0.0317392000
_diffrn_orient_matrix_UB_13      -0.0247998000
_diffrn_orient_matrix_UB_21      0.0167155000
_diffrn_orient_matrix_UB_22      -0.0337139000
_diffrn_orient_matrix_UB_23      -0.0317154000
_diffrn_orient_matrix_UB_31      -0.0501841000
_diffrn_orient_matrix_UB_32      0.0175262000
_diffrn_orient_matrix_UB_33      -0.0119468000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26818
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'blackish green'
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         10178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+1.6866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                8512
_reflns_number_total             10178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra12844d2.cif
_cod_data_source_block           5-Cu6
_cod_database_code               7230094
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49), C50(H50),
  C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62)
;
_olex2_submission_special_instructions 'No special instructions were received'