Tetrachlorido-1κ<i>Cl</i>,2κ^2^<i>Cl</i>,3κ<i>Cl</i>-bis[μ-4-undecyl-1,4,7-triazacyclonon-1-yl)acetato]-1κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>:2κ<i>O</i>';2κ<i>O</i>':3κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>-tricopper(II) dihydrate
Nagel, Lilly; Forsyth, Craig M.; Martin, Lisandra L.; Acta Crystallographica Section E 63 (2007) m2193–m2193; doi:10.1107/S1600536807034538

data_2214876
_publ_section_title
;Tetrachlorido-1\k<i>Cl</i>,2\k^2^<i>Cl</i>,3\k<i>Cl</i>-bis[\m-4-undecyl-1,4,7-triazacyclonon-1-yl)acetato]-1\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>:2\k<i>O</i>';2\k<i>O</i>':3\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>-tricopper(II)
 dihydrate
;
_journal_coeditor_code           TK2179
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2193
_journal_page_last               m2193
_journal_paper_doi               10.1107/S1600536807034538
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu3 Cl4 (C17 H38 N3 O2)2], 2H2 O'
_chemical_formula_moiety         'C38 H76 Cl4 Cu3 N6 O4, 2(H2 O)'
_chemical_formula_sum            'C38 H80 Cl4 Cu3 N6 O6'
_chemical_formula_weight         1049.50
_chemical_name_systematic
;
Tetrachlorido-1\kCl,2\k^2^Cl,3\kCl-
bis[\m-4-undecyl-1,4,7-triazacyclonon-1-yl)acetato]-1\k^4^N,N',N'',O:2\kO';
2\kO':3\k^4^N,N',N'',O-tricopper(II) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 104.570(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.1182(11)
_cell_length_b                   7.8330(4)
_cell_length_c                   14.6177(7)
_cell_measurement_reflns_used    25491
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     2451.1(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX CCD'
_diffrn_measurement_method       \f
_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  0.071
_diffrn_reflns_av_sigmaI/netI    0.067
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25491
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.62
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.32
_refine_ls_R_factor_all          0.096
_refine_ls_R_factor_gt           0.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+12.2399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.138
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                4994
_reflns_number_total             5625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2179.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214876
_cod_database_fobs_code          2214876