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_7043751
_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 H20 Cu N12'
_chemical_formula_sum            'C16 H20 Cl6 Cu N12 Re'
_chemical_formula_weight         842.88
_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   geom
_atom_sites_solution_primary     direct
_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                90
_cell_angle_beta                 95.2788(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.46035(13)
_cell_length_b                   14.5535(2)
_cell_length_c                   9.73308(13)
_cell_measurement_reflns_used    16533
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      32.7430
_cell_measurement_theta_min      3.4970
_cell_volume                     1334.38(3)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(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 0.959
_diffrn_measurement_details
;
  1 omega -103.00  -55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8373  178.0000 -180.0000 48

  2 omega  -90.00    5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8373  -38.0000  -60.0000 95

  3 omega  -20.00   59.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311  -99.0000    0.0000 79

  4 omega   -8.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311   57.0000  150.0000 97

  5 omega  -12.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311   77.0000    0.0000 105

  6 omega   35.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311  178.0000    0.0000 71

  7 omega  -51.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311  -57.0000   90.0000 97

  8 omega   -8.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311   57.0000 -120.0000 97

  9 omega -105.00  -57.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8373 -178.0000   60.0000 48

 10 omega  -51.00   16.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9311  -57.0000 -150.0000 67
;
_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      -0.0057710000
_diffrn_orient_matrix_UB_12      -0.0169670000
_diffrn_orient_matrix_UB_13      -0.0685746000
_diffrn_orient_matrix_UB_21      0.0193929000
_diffrn_orient_matrix_UB_22      -0.0444497000
_diffrn_orient_matrix_UB_23      0.0250197000
_diffrn_orient_matrix_UB_31      -0.0725446000
_diffrn_orient_matrix_UB_32      -0.0105374000
_diffrn_orient_matrix_UB_33      0.0051531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.949
_diffrn_reflns_theta_min         3.196
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.962
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.715
_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            'light black'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             812
_exptl_crystal_size_length       0.500
_exptl_crystal_size_max          0.3657
_exptl_crystal_size_mid          0.1129
_exptl_crystal_size_min          0.0816
_exptl_crystal_size_rad          0.300
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0221
_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/[\s^2^(Fo^2^)+(0.0073P)^2^+1.2632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4275
_reflns_number_total             4810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02216f2.cif
_cod_data_source_block           eb15011_refinalized
_cod_database_code               7043751
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H24 N8 Cl6 Cu Re'
_chemical_oxdiff_usercomment     '@ 120 K pale purple rod'
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7)
2.b X=CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B)
;
_shelx_res_checksum              59772
_olex2_submission_special_instructions 'No special instructions were received'