Synthesis and Properties of Dimetallic M1[Pz]-M2[Schiff Base] Complexes
Min Zhao; Chang Zhong; Charlotte Stern; Anthony G. M. Barrett; Brian M. Hoffman; Inorganic Chemistry 43 (2004) 3377–3385; doi:10.1021/ic035402x

data_4311052
_publ_section_title
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 Synthesis and Properties of Dimetallic M1[Pz]-M2[Schiff Base] Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3377
_journal_page_last               3385
_journal_paper_doi               10.1021/ic035402x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C60 H76 Cl Cu Mn N10 O2.5'
_chemical_formula_weight         1131.24
_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                95.739(11)
_cell_angle_beta                 96.001(10)
_cell_angle_gamma                95.18(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8836(17)
_cell_length_b                   13.469(3)
_cell_length_c                   19.382(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2796.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25686
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.8514
_exptl_absorpt_correction_T_min  0.6586
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.242
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    idealixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         13043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1792P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2623
_reflns_number_gt                8218
_reflns_number_total             13043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035402xsi20031205_104238.cif
_cod_data_source_block           s36m1m
_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 
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_cod_original_cell_volume        2797.0(8)
_cod_original_formula_sum        'C60 H76 Cl Cu Mn N10 O2.50'
_cod_database_code               4311052