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_7044799
_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 Cr N36 Ni6 O24), 3Cl, 15.5(C H4 O), 3.25 (H2 O)'
_chemical_formula_sum            'C171.5 H212.5 Cl3 Cr N36 Ni6 O42.75'
_chemical_formula_weight         3972.87
_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-2016/6
_audit_update_record
;
2017-10-27 deposited with the CCDC.
2017-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.62(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.425(4)
_cell_length_b                   33.388(5)
_cell_length_c                   28.956(6)
_cell_measurement_reflns_used    8899
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.7
_cell_volume                     18742(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63666
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.548
_diffrn_reflns_theta_min         2.674
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       plates
_exptl_crystal_F_000             8314
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2422
_refine_ls_number_reflns         34717
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+16.0547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.2077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20230
_reflns_number_total             34717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04043a2.cif
_cod_data_source_block           fk295ba
_cod_depositor_comments
'Adding full bibliography for 7044798--7044799.cif.'
_cod_original_formula_sum        'C171.50 H212.50 Cl3 Cr N36 Ni6 O42.75'
_cod_database_code               7044799
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              78426