Ditopic hexaazamacrocycles containing pyridine: synthesis, protonation and complexation studies.
Li, Feng; Delgado, Rita; Costa, Judite; Drew, Michael G. B.; Felix, Vitor; Dalton transactions (Cambridge, England : 2003)  (2005) 82–91; doi:10.1039/b415718d

data_7000025
_publ_section_title
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 Ditopic hexaazamacrocycles containing pyridine: synthesis, protonation
 and complexation studies.
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_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              82
_journal_page_last               91
_journal_paper_doi               10.1039/b415718d
_journal_year                    2005
_chemical_formula_sum            'C68 H104 Cl8 Cu2 N22 Ni2 O33'
_chemical_formula_weight         2285.83
_chemical_name_common
(Cu2((20)Py2N4)(CH3CN)4).(Ni((20)Py2N4)).(SO4)2(CLO4)2.0.25H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   44.912(53)
_cell_length_b                   12.707(14)
_cell_length_c                   17.266(19)
_cell_measurement_temperature    293(2)
_cell_volume                     9854(19)
_computing_data_reduction
'W. Kabsch, J. Appl. Crystallogr. 21,916,1983'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.490
_diffrn_measured_fraction_theta_max 0.490
_diffrn_measurement_device_type  'MAR research image plate system'
_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  0.1041
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9095
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   'Empirical (DIFABS)'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4720
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.2008
_refine_ls_R_factor_gt           0.1258
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1696P)^2^+82.4281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3246
_refine_ls_wR_factor_ref         0.3624
_reflns_number_gt                3078
_reflns_number_total             5038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415718d.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1696P)^2^+82.4281P] 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^)+(0.1696P)^2^+82.4281P] 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               7000025