μ-Acetato-μ-aqua-μ-hydroxo-bis[(1,4-dimethyl-1,4,7-triazacyclononane-κ^3^<i>N</i>)copper(II)] Diperchlorate
Elliot, David J.; Martin, Lisandra L.; Taylor, Max R.; Acta Crystallographica Section C 54 (1998) 1259–1261; doi:10.1107/S0108270198004375

data_2007594
_publ_section_title
;\m-Acetato-\m-aqua-\m-hydroxo-bis[(1,4-dimethyl-1,4,7-triazacyclononane-\k^3^<i>N</i>)copper(II)]
 Diperchlorate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1259
_journal_page_last               1261
_journal_paper_doi               10.1107/S0108270198004375
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Cu2 (OH) (C2 H3 O2) (C8 H19 N3)2 (H2 O)] (Cl O4)2'
_chemical_formula_moiety         'C18 H44 Cu2 N6 O4 2+, 2(Cl O4 1-)'
_chemical_formula_sum            'C18 H44 Cl2 Cu2 N6 O12'
_chemical_formula_weight         734.58
_chemical_name_systematic
;
Bis(1,4-dimethyl-1,4,7-triazacyclononanyl)-\m-aqua-
\m-acetato-\m-hydroxodicopper(II) perchlorate
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.074(2)
_cell_length_b                   17.354(2)
_cell_length_c                   13.794(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      21.5
_cell_volume                     3129.7(11)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    .059
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3737
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.59
_exptl_absorpt_correction_T_max  .782
_exptl_absorpt_correction_T_min  .687
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Davenport et al., 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          .61
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .16
_refine_diff_density_max         .52
_refine_diff_density_min         -.33
_refine_ls_abs_structure_details 'Flack (1983) parameter = 1.01(2)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.705
_refine_ls_goodness_of_fit_obs   1.706
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .041
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .092
_refine_ls_wR_factor_obs         .090
_cod_data_source_file            cf1241.cif
_cod_data_source_block           cf1241
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_sg_symbol_Hall     C_2c_-2
_cod_original_sg_symbol_H-M      C_m_c_21
_cod_database_code               2007594