Metal complexes with chloride and triazole-based ligands: investigation of a well-resolved up–up–down–down (uudd) cyclic water tetramer and <i>X</i>—H···Cl (<i>X</i> = O and C) hydrogen-bonding interactions
Guo, Jian-Hua; Acta Crystallographica Section C 68 (2012) m344–m346; doi:10.1107/S0108270112045362

data_2018724
_publ_section_title
;
 Metal complexes with chloride and triazole-based ligands: investigation
 of a well-resolved up--up--down--down (uudd) cyclic water tetramer and
 <i>X</i>---H&#x00B7;&#x00B7;&#x00B7;Cl (<i>X</i> = O and C)
 hydrogen-bonding interactions
;
_journal_coeditor_code           SK3456
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m344
_journal_page_last               m346
_journal_paper_doi               10.1107/S0108270112045362
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Cl2 (C11 H11 N3 O)4], 6H2 O'
_chemical_formula_moiety         'C44 H44 Cl2 Cu N12 O4, 6(H2 O)'
_chemical_formula_sum            'C44 H56 Cl2 Cu N12 O10'
_chemical_formula_weight         1047.45
_chemical_name_systematic
;<i>trans</i>-dichloridotetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-
\k<i>N</i>^4^)propan-1-one]copper(II) hexahydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9853(6)
_cell_length_b                   10.8365(7)
_cell_length_c                   28.974(2)
_cell_measurement_reflns_used    4452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.35
_cell_volume                     2497.2(3)
_computing_cell_refinement       'APEX2 (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt,
2005)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16593
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.8283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.6416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                4473
_reflns_number_total             5891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3456.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018724
_cod_database_fobs_code          2018724