Divalent first-row transition metal complexes of the rigid pendant-arm ligand 1,4,7-tris(2-aminophenyl)-1,4,7-triazacyclononane †
Fallis, Ian A.; Farley, Richard D.; Malik, K. M. Abdul; Murphy, Damien M.; Smith, Hayley J.; Journal of the Chemical Society, Dalton Transactions  (2000) 3632–; doi:10.1039/b005402j

data_7010050
_publ_section_title
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 Divalent first-row transition metal complexes of the rigid pendant-arm
 ligand
 1,4,7-tris(2-aminophenyl)-1,4,7-triazacyclononane&#x200A;&#x2020;
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_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3632
_journal_paper_doi               10.1039/b005402j
_journal_year                    2000
_chemical_formula_structural     'Cu(C24H30N6)]. 2[ClO4], CH3CH2OH)'
_chemical_formula_sum            'C26 H36 Cl2 Cu N6 O9'
_chemical_formula_weight         711.05
_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-96
_cell_angle_alpha                75.13(3)
_cell_angle_beta                 74.41(4)
_cell_angle_gamma                67.95(3)
_cell_formula_units_Z            2
_cell_length_a                   11.064(6)
_cell_length_b                   11.197(4)
_cell_length_c                   13.814(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      16
_cell_volume                     1504.4(13)
_computing_cell_refinement       'CAD4 Express (enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-96
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius Turbo CAD4'
_diffrn_measurement_method       'Non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.2794
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6059
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         4.42
_diffrn_standards_decay_%        25
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.875
_refine_ls_goodness_of_fit_obs   1.217
_refine_ls_hydrogen_treatment    'calculated positions (riding model)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5265
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.878
_refine_ls_restrained_S_obs      1.226
_refine_ls_R_factor_all          0.2316
_refine_ls_R_factor_obs          0.0838
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2153
_refine_ls_wR_factor_obs         0.1688
_reflns_number_observed          1904
_reflns_number_total             5265
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005402j.txt
_cod_data_source_block           (3)
_cod_depositor_comments
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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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0795P)^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^)+(0.0795P)^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 
;
_cod_original_cell_volume        1504.4(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010050