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_7039119
_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
'C120 H180 Cu14 N84 Mo6 , 2(Cl O4)-, 6.8(C2 H3 N), 68.8 (H2 O)'
_chemical_formula_sum            'C133.6 H338 Cl2 Cu14 Mo6 N90.8 O80.8'
_chemical_formula_weight         6046.22
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                76.569(3)
_cell_angle_beta                 75.823(3)
_cell_angle_gamma                75.935(3)
_cell_formula_units_Z            1
_cell_length_a                   19.1825(10)
_cell_length_b                   19.3041(10)
_cell_length_c                   19.3498(10)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.65
_cell_volume                     6624.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75398
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.720
_diffrn_reflns_theta_min         1.405
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepipped
_exptl_crystal_F_000             3114
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.840
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1522
_refine_ls_number_reflns         30033
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.1048
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+185.4487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21708
_reflns_number_total             30033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00743k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7039119--7039120.cif.'
_cod_original_formula_sum        'C133.60 H338 Cl2 Cu14 Mo6 N90.80 O80.80'
_cod_database_code               7039119
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54139