A rational synthetic route leading to 3d‒3d'‒4f heterospin systems: self-assembly processes involving heterobinuclear 3d‒4f complexes and hexacyanometallates
Gheorghe, Ruxandra; Andruh, Marius; Costes, Jean-Pierre; Donnadieu, Bruno; Chemical Communications (Cambridge, United Kingdom)  (2003) 2778–2779; doi:10.1039/b310082k

data_7104902
_publ_section_title
;
 A rational synthetic route leading to 3d--3d'--4f heterospin systems:
 self-assembly processes involving heterobinuclear 3d--4f complexes and
 hexacyanometallates
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   22
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2778
_journal_page_last               2779
_journal_paper_doi               10.1039/b310082k
_journal_year                    2003
_chemical_formula_sum            'C25 H17 Co Cu Gd N8 O10.5'
_chemical_formula_weight         877.19
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.945(3)
_cell_length_b                   15.010(3)
_cell_length_c                   16.955(3)
_cell_measurement_temperature    180(2)
_cell_volume                     3294.3(11)
_computing_cell_refinement
'Crysalis Red, Vers 1.170 14 release 25 11 2002'
_computing_data_collection
'Crysalis Red, Vers 1.170 14 release 25 11 2002'
_computing_data_reduction
'Crysalis Red, Vers 1.170 14 release 25 11 2002'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'KappaCCD Xcalibur'
_diffrn_measurement_method       'omega, phi scan'
_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  0.1117
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25146
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  27
_exptl_absorpt_coefficient_mu    3.192
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.366
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.024(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                5717
_reflns_number_total             6719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310082k.txt
_cod_data_source_block           (2)
_cod_original_sg_symbol_H-M      ' P 21 21 21'
_cod_original_formula_sum        'C25 H17 Co Cu Gd N8 O10.50'
_cod_database_code               7104902