A Copper(II) Complex of a Structurally Reinforced Chiral 14-Membered Aza-Macrocycle
Kojima, Yoshitane; Seki, Yoshio; Yasuda, Showji; Hirotsu, Ken; Miyake, Hiroyuki; Acta Crystallographica Section C 54 (1998) 1602–1604; doi:10.1107/S0108270198002637

data_2007844
_publ_section_title
;
 A Copper(II) Complex of a Structurally Reinforced Chiral 14-Membered
 Aza-Macrocycle
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1602
_journal_page_last               1604
_journal_paper_doi               10.1107/S0108270198002637
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu Cl (C20 H42 N4)] Cl O4, H2 O1'
_chemical_formula_moiety         'C20 H42 Cl Cu N4 1+ , Cl O4 1-, H2 O'
_chemical_formula_sum            'C20 H44 Cl2 Cu N4 O5'
_chemical_formula_weight         555.04
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 105.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.650(4)
_cell_length_b                   14.309(6)
_cell_length_c                   11.042(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1314.9(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1988)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR88 (Burla et al., 1989) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      150.0
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4208
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        2.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             590.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/su_max          0.0110
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          3170
_reflns_number_total             3979
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            oa1052.cif
_cod_data_source_block           oa1052
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.00063|Fo|^2^]' 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^(F~o~) + 0.00063|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1314.9(8)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H44 Cl2 Cu N4 O5 '
_cod_database_code               2007844