[(1,4,8,11-Tetraazacyclotetradeca-1,4,8,11-tetrayl)tetraacetamide-κ^6^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^,<i>O</i>^1^,<i>O</i>^8^]copper(II) sulfate 4.5-hydrate
Espinosa, Enrique; Meyer, Michel; Berard, David; Guilard, Roger; Acta Crystallographica Section C 58 (2002) m119–m121; doi:10.1107/S0108270101021060

data_2012493
_publ_section_title
;[(1,4,8,11-Tetraazacyclotetradeca-1,4,8,11-tetrayl)tetraacetamide-\k^6^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^,<i>O</i>^1^,<i>O</i>^8^]copper(II)
 sulfate 4.5-hydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m119
_journal_page_last               m121
_journal_paper_doi               10.1107/S0108270101021060
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C18 H36 N8 O4)] S O4 , 4.5H2 O'
_chemical_formula_moiety         'C18 H36 Cu N8 O4 2+ , S O4 2- , 4.5H2 O'
_chemical_formula_sum            'C18 H45 Cu N8 O12.5 S'
_chemical_formula_weight         669.22
_chemical_name_systematic
;
[(1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetrayl)tetraacetamide-
\k^6^N^1^,N^4^,N^8^,N^11^,O^1^,O^8^]copper(II) sulfate 4.5-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 123.145(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8609(3)
_cell_length_b                   15.4691(4)
_cell_length_c                   11.6010(2)
_cell_measurement_reflns_used    12370
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.4
_cell_volume                     2834.0(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .984
_diffrn_measured_fraction_theta_max .984
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .030
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12370
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .919
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .72
_refine_diff_density_min         -.62
_refine_ls_extinction_coef       .0073(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0856P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .111
_refine_ls_wR_factor_ref         .113
_reflns_number_gt                2814
_reflns_number_total             3235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2833.99(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H45 Cu N8 O12.50 S'
_cod_database_code               2012493
_cod_database_fobs_code          2012493