Pendant Macrocyclic Metallic Building Blocks for the Design of Cyano-Bridged Heterometallic Complexes with 1D Chain and 2D Layer Structures
Hui-Zhong Kou; Bei Chuan Zhou; Song Gao; Dai-Zheng Liao; Ru-Ji Wang; Inorganic Chemistry 42 (2003) 5604–5611; doi:10.1021/ic034028y

data_4314139
_publ_contact_author_address
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
_publ_contact_author_email       kouhz@mail.tsinghua.edu.cn
_publ_contact_author_fax         86-10-62788765
_publ_contact_author_name        'Hui-Zhong Kou'
_publ_contact_author_phone       86(10)62771789
_publ_section_title
;
 Pendant Macrocyclic Metallic Building Blocks for the Design of
 Cyano-Bridged Heterometallic Complexes with 1D Chain and 2D Layer
 Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5604
_journal_page_last               5611
_journal_paper_doi               10.1021/ic034028y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C78 H167 Cr5 N62 Ni4 O16'
_chemical_formula_weight         2724.58
_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                78.02(3)
_cell_angle_beta                 75.65(3)
_cell_angle_gamma                63.45(3)
_cell_formula_units_Z            1
_cell_length_a                   14.404(3)
_cell_length_b                   15.514(3)
_cell_length_c                   18.147(4)
_cell_measurement_reflns_used    4204
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.47
_cell_volume                     3492.4(16)
_computing_cell_refinement
'SMART :BRUKER MOLECULAR ANALYSIS Research ToolV5.618 Copyr.1997-00 BrukerAXS'
_computing_data_collection
'SMART :BRUKER MOLECULAR ANALYSIS Research ToolV5.618 Copyr.1997-00 BrukerAXS'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15X15microns
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.1458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19503
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1429
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         12160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.925
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2893
_reflns_number_gt                5756
_reflns_number_total             12160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034028ysi20030305_080932_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3492.3(12)
_cod_database_code               4314139