Cyano-Bridged CuII-MV (M = Mo, W) Bimetallic Layered Complexes Exhibiting Novel Honeycomblike Structures
Young Sin You; Jung Hee Yoon; Jeong Hak Lim; Hyoung Chan Kim; Chang Seop Hong; Inorganic Chemistry 44 (2005) 7063–7069; doi:10.1021/ic050634c

data_4309650
_publ_contact_author_address
;
        Department of Chemistry
    Korea University
    Seoul 136-701
    Korea
;
_publ_contact_author_email       ' cshong@korea.ac.kr'
_publ_contact_author_fax         ' 82-2-32903121'
_publ_contact_author_name        'Dr. Chang Seop Hong'
_publ_contact_author_phone       ' 82-2-32903138'
_publ_section_title
;
Cyano-Bridged CuII-MV (M = Mo, W) Bimetallic Layered Complexes Exhibiting
Novel Honeycomblike Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7063
_journal_page_last               7069
_journal_paper_doi               10.1021/ic050634c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C29 H57 Cu1.5 Mo N17 O6'
_chemical_formula_weight         931.17
_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                69.8190(10)
_cell_angle_beta                 86.0370(10)
_cell_angle_gamma                89.0550(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9692(3)
_cell_length_b                   15.1424(5)
_cell_length_c                   15.7846(5)
_cell_measurement_temperature    100
_cell_volume                     2007.30(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33170
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             967
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.661
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+4.3122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                6493
_reflns_number_total             9806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050634csi20050608_020857_1.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C29 H57 Cu1.50 Mo N17 O6'
_cod_database_code               4309650