New photomagnetic cyanido-bridged CuII‒MoIV oligonuclear complexes: slight modification of the blocking ligands induces different structures
Maxim, Catalin; Mathonière, Corine; Andruh, Marius; Dalton Transactions  (2009) 7805–7810; doi:10.1039/b905621a

data_7002282
_publ_section_title
;
 New photomagnetic cyanido-bridged CuII--MoIV oligonuclear complexes:
 slight modification of the blocking ligands induces different
 structures
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7805
_journal_page_last               7810
_journal_paper_doi               10.1039/b905621a
_journal_year                    2009
_chemical_formula_sum            'C60 H60 Cu4 Mo N16 O12'
_chemical_formula_weight         1547.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.645(7)
_cell_angle_beta                 91.739(6)
_cell_angle_gamma                94.410(7)
_cell_formula_units_Z            2
_cell_length_a                   11.5805(8)
_cell_length_b                   16.5755(15)
_cell_length_c                   17.1402(14)
_cell_measurement_reflns_used    17154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.67
_cell_measurement_theta_min      3.84
_cell_volume                     3209.3(5)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.690
_diffrn_measured_fraction_theta_max 0.690
_diffrn_measurement_device_type  'Stoe-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.1782
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17439
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   wingx
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                5147
_reflns_number_total             12044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905621a.txt
_cod_data_source_block           max26c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3209.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002282