Bimetallic M(V)(2)Cu(II)(3) (M = Mo, W) coordination complexes based on octacyanometalates: structures and magnetic variations tuned by chelated tetradentate macrocyclic ligands.
Lim, Jeong Hak; You, Young Sin; Yoo, Houng Sik; Yoon, Jung Hee; Kim, Jae Il; Koh, Eui Kwan; Hong, Chang Seop; Inorganic chemistry 46 (2007) 10578–10586; doi:10.1021/ic701243w

data_4339304
_publ_section_title
;
 Bimetallic M(V)(2)Cu(II)(3) (M = Mo, W) coordination complexes based on
 octacyanometalates: structures and magnetic variations tuned by chelated
 tetradentate macrocyclic ligands.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10578
_journal_page_last               10586
_journal_paper_doi               10.1021/ic701243w
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C76 H122 Cu3 N28 O W2'
_chemical_formula_weight         2002.34
_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                116.0870(10)
_cell_angle_beta                 111.5880(10)
_cell_angle_gamma                92.1490(10)
_cell_formula_units_Z            2
_cell_length_a                   16.2688(3)
_cell_length_b                   18.7141(4)
_cell_length_c                   19.1070(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4717.78(18)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78179
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    3.149
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.4949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         23122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_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^+3.7580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                14903
_reflns_number_total             23122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701243w-file004.cif
_cod_data_source_block           wcu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4717.77(17)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4339304