A high-nuclearity metal-cyanide cluster [Mo6Cu14] with photomagnetic properties.
Bridonneau, N.; Chamoreau, L.-M.; Gontard, G.; Cantin, J.-L.; von Bardeleben, J.; Marvaud, V.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9412–9418; doi:10.1039/c6dt00743k

data_7039120
_publ_section_title
;
 A high-nuclearity metal-cyanide cluster [Mo6Cu14] with photomagnetic
 properties.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9412
_journal_page_last               9418
_journal_paper_doi               10.1039/c6dt00743k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C60 H84 Cu4 Mo3 N36, 0.5(Cl O4), 38.5(O)'
_chemical_formula_sum            'C60 H84 Cl0.5 Cu4 Mo3 N36 O40.5'
_chemical_formula_weight         2517.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.5532(15)
_cell_length_b                   16.9349(7)
_cell_length_c                   27.2581(11)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.19
_cell_volume                     15488.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            111283
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         0.962
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5082
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.917
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         20401
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1086
_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^)+(0.1007P)^2^+182.2543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2902
_refine_ls_wR_factor_ref         0.3113
_reflns_number_gt                15704
_reflns_number_total             20401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00743k2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7039119--7039120.cif.'
_cod_original_formula_sum        'C60 H84 Cl0.50 Cu4 Mo3 N36 O40.50'
_cod_database_code               7039120
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              89432