Magneto-structural correlations in a family of ReIVCuII chains based on the hexachlororhenate(IV) metalloligand
Brechin, Euan K.; Pedersen, Anders Hjordt H.; Julve, Miguel; Martínez-Lillo, José; Cano, Joan; Dalton Trans.  (2017) –; doi:10.1039/C7DT02216F

data_7043748
_publ_section_title
;
 Magneto-structural correlations in a family of ReIVCuII chains based on
 the hexachlororhenate(IV) metalloligand
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02216F
_journal_year                    2017
_chemical_formula_moiety         'Cl6 Re, C16 H24 Cu N8'
_chemical_formula_sum            'C16 H24 Cl6 Cu N8 Re'
_chemical_formula_weight         790.87
_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     iterative
_audit_creation_date             2017-04-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-16 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                79.571(3)
_cell_angle_beta                 84.553(2)
_cell_angle_gamma                75.646(3)
_cell_formula_units_Z            3
_cell_length_a                   8.7712(3)
_cell_length_b                   10.3822(4)
_cell_length_c                   21.7896(6)
_cell_measurement_reflns_used    11241
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      30.9740
_cell_measurement_theta_min      3.2880
_cell_volume                     1887.95(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details
;
  1 omega  -20.00   27.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000 -180.0000 47

  2 omega  -40.00   57.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   57.0000 -120.0000 97

  3 omega  -83.00   13.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -57.0000   90.0000 96

  4 omega  -12.00   85.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   57.0000   30.0000 97

  5 omega   -8.00   87.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   38.0000    0.0000 95

  6 omega  -86.00    9.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000 -180.0000 95

  7 omega   34.00  100.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -178.0000 -150.0000 66

  8 omega  -20.00   23.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000  -30.0000 43

  9 omega  -20.00   54.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000   30.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0658038000
_diffrn_orient_matrix_UB_12      -0.0445467000
_diffrn_orient_matrix_UB_13      0.0150391000
_diffrn_orient_matrix_UB_21      -0.0185895000
_diffrn_orient_matrix_UB_22      -0.0549159000
_diffrn_orient_matrix_UB_23      -0.0104145000
_diffrn_orient_matrix_UB_31      0.0480751000
_diffrn_orient_matrix_UB_32      0.0104502000
_diffrn_orient_matrix_UB_33      -0.0276395000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40420
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.208
_diffrn_reflns_theta_min         3.019
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.309
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.2081
_exptl_crystal_size_mid          0.1067
_exptl_crystal_size_min          0.0524
_refine_diff_density_max         2.198
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         11033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0122P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8605
_reflns_number_total             11033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02216f2.cif
_cod_data_source_block           eb15103_refinalized
_cod_database_code               7043748
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C5 H5 Cl6 Cu Re'
_chemical_oxdiff_usercomment     '@ 120 K AHP256C'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              31475
_olex2_submission_special_instructions 'No special instructions were received'