Constructing Cr<sup>III</sup>-centered heterometallic complexes: [NiCr<sup>III</sup>] and [CoCr<sup>III</sup>] wheels.
Kakaroni, Foteini E.; Collet, Alexandra; Sakellari, Eirini; Tzimopoulos, Demetrios I.; Siczek, Milosz; Lis, Tadeusz; Murrie, Mark; Milios, Constantinos J.; Dalton transactions (Cambridge, England : 2003) 47 (2017) 58–61; doi:10.1039/c7dt04043a

data_7044798
_publ_section_title
;
 Constructing Cr<sup>III</sup>-centered heterometallic complexes:
 [NiCr<sup>III</sup>] and [CoCr<sup>III</sup>] wheels.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              58
_journal_page_last               61
_journal_paper_doi               10.1039/c7dt04043a
_journal_volume                  47
_journal_year                    2017
_chemical_formula_moiety
'C156 H144 Co6 Cr N36 O24, 17.5(C H4 O), (C4 H10 O), (H2 O), 3Cl'
_chemical_formula_sum            'C177.5 H226 Cl3 Co6 Cr N36 O43.5'
_chemical_formula_weight         4071.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-10-27 deposited with the CCDC.
2017-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.452(4)
_cell_length_b                   33.404(7)
_cell_length_c                   29.130(6)
_cell_measurement_reflns_used    13642
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.7
_cell_volume                     18906(7)
_computing_cell_refinement
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection
'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, ccd camera Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            85970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.548
_diffrn_reflns_theta_min         2.750
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       Plate
_exptl_crystal_F_000             8512
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2505
_refine_ls_number_reflns         35352
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+8.5245P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20125
_reflns_number_total             35352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04043a2.cif
_cod_data_source_block           FK259A
_cod_depositor_comments
'Adding full bibliography for 7044798--7044799.cif.'
_cod_original_formula_sum        'C177.50 H226 Cl3 Co6 Cr N36 O43.50'
_cod_database_code               7044798
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-2
_shelx_res_checksum              81224