Pentanuclear Homoleptic M5L6 (M = Mn(II), Co(II), Zn(II)) Complexes Formed by Strict Self-Assembly
Craig J. Matthews; Laurence K. Thompson; Stewart R. Parsons; Zhiqiang Xu; David O. Miller; Sarah L. Heath; Inorganic Chemistry 40 (2001) 4448–4454; doi:10.1021/ic010301p

data_4320113
_publ_section_title
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 Pentanuclear Homoleptic M5L6 (M = Mn(II), Co(II), Zn(II)) Complexes
 Formed by Strict Self-Assembly
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4448
_journal_page_last               4454
_journal_paper_doi               10.1021/ic010301p
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C72 H74 Cl4 N30 O29 Zn5'
_chemical_formula_weight         2292.26
_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                87.1160(10)
_cell_angle_beta                 74.280(2)
_cell_angle_gamma                75.809(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0897(9)
_cell_length_b                   18.8894(14)
_cell_length_c                   20.5061(16)
_cell_measurement_temperature    193(2)
_cell_volume                     4731.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.1471
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23649
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.91550
_exptl_absorpt_correction_T_min  0.81341
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00069(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         19202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                9818
_reflns_number_total             19202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010301p_2.cif
_cod_data_source_block           '[Zn5(Poap-H)6](ClO4)4.2.5H2O(4)'
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4320113