Diaqua(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II) bis(2,3,4,5,6-pentafluorobenzoate) dihydrate
Ahmad Tajidi, Nur Syamimi; Abdullah, Norbani; Arifin, Zainudin; Tan, Kong Wai; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m889–; doi:10.1107/S1600536810025705

data_2226780
_publ_section_title
;
 Diaqua(1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II)
 bis(2,3,4,5,6-pentafluorobenzoate) dihydrate
;
_journal_coeditor_code           BT5287
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m889
_journal_paper_doi               10.1107/S1600536810025705
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C10 H24 N4) (H2 O)2] (C7 F5 O2)2, 2H2 O'
_chemical_formula_moiety         'C10 H28 Cu N4 O2 2+, 2(C7 F5 O2 -), 2(H2 O)'
_chemical_formula_sum            'C24 H32 Cu F10 N4 O8'
_chemical_formula_weight         758.08
_chemical_name_systematic
;
Diaqua(1,4,8,11-tetraazacyclotetradecane-
\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II)
bis(2,3,4,5,6-pentafluorobenzoate) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.3780(10)
_cell_angle_beta                 75.4080(10)
_cell_angle_gamma                80.6060(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1976(6)
_cell_length_b                   8.7632(7)
_cell_length_c                   12.1574(10)
_cell_measurement_reflns_used    3327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     723.85(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6996
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.7495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             387
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.753
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0585P)^2^+0.8764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                3028
_reflns_number_total             3306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5287.cif
_cod_data_source_block           I
_cod_database_code               2226780
_cod_database_fobs_code          2226780