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_7002283
_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            'C128 H132 Cu8 Mo2 N32 O20'
_chemical_formula_weight         3138.86
_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                101.50(3)
_cell_angle_beta                 102.02(3)
_cell_angle_gamma                110.42(3)
_cell_formula_units_Z            1
_cell_length_a                   13.239(3)
_cell_length_b                   14.652(3)
_cell_length_c                   19.457(4)
_cell_measurement_reflns_used    26229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.89
_cell_measurement_theta_min      3.32
_cell_volume                     3303.6(17)
_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 0.691
_diffrn_measured_fraction_theta_max 0.691
_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  0.0942
_diffrn_reflns_av_sigmaI/netI    0.2839
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18105
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   wingx
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         10987
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.2699
_refine_ls_R_factor_gt           0.0829
_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^)+(0.0728P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                3114
_reflns_number_total             10987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905621a.txt
_cod_data_source_block           max52at1
_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        3303.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002283