Zn3, Ni3, and Cu3 Complexes of a Novel Tricompartmental Acyclic Ligand
Matilde Fondo; Noelia Ocampo; Ana M. García-Deibe; Jesús Sanmartín; Inorganic Chemistry 48 (2009) 4971–4979; doi:10.1021/ic900292h

data_4302226
_publ_section_title
;
Zn3, Ni3, and Cu3 Complexes of a Novel Tricompartmental Acyclic Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4971
_journal_page_last               4979
_journal_paper_doi               10.1021/ic900292h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H38 Br4 Cl4 Cu3 N6 O6, C H4 O'
_chemical_formula_sum            'C41 H42 Br4 Cl4 Cu3 N6 O7'
_chemical_formula_weight         1382.87
_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                62.348(2)
_cell_angle_beta                 72.600(3)
_cell_angle_gamma                75.990(3)
_cell_formula_units_Z            2
_cell_length_a                   11.698(2)
_cell_length_b                   15.583(3)
_cell_length_c                   16.119(3)
_cell_measurement_reflns_used    1131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.585
_cell_volume                     2465.0(8)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_molecular_graphics    'ORTEP 3 for Windows(Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare 1997'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28337
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    4.795
_exptl_absorpt_correction_T_max  0.8313
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker Nonius (2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0749P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                5995
_reflns_number_total             10103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900292h_si_001_4.cif
_cod_data_source_block           6.MeOH
_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_database_code               4302226