Aqua{4,4',6,6'-tetrafluoro-2,2'-[(piperazine-1,4-diyl)dimethylene]diphenolato}copper(II)
Kubono, Koji; Tsuno, Yuki; Tani, Keita; Yokoi, Kunihiko; Acta Crystallographica Section E 66 (2010) m1397–m1398; doi:10.1107/S1600536810040080

data_2227657
_publ_section_title
;
 Aqua{4,4',6,6'-tetrafluoro-2,2'-[(piperazine-1,4-diyl)dimethylene]diphenolato}copper(II)
;
_journal_coeditor_code           IM2234
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1397
_journal_page_last               m1398
_journal_paper_doi               10.1107/S1600536810040080
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C18 H16 F4 N2 O2) (H2 O)]'
_chemical_formula_moiety         'C18 H18 Cu F4 N2 O3'
_chemical_formula_sum            'C18 H18 Cu F4 N2 O3'
_chemical_formula_weight         449.89
_chemical_name_systematic
;
Aqua{4,4',6,6'-tetrafluoro-2,2'-[(piperazine-1,4-
diyl)dimethylene]diphenolato}copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.743(9)
_cell_angle_beta                 87.763(12)
_cell_angle_gamma                74.420(11)
_cell_formula_units_Z            2
_cell_length_a                   8.0157(17)
_cell_length_b                   9.6873(10)
_cell_length_c                   11.7693(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      15.2
_cell_volume                     875.0(2)
_computing_cell_refinement       'WinAFC (Rigaku/MSC, 2006)'
_computing_data_collection       'WinAFC (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4895
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             458.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4015
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max_lt       0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0368P)^2^+1.0373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                3120
_reflns_number_total             4015
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            im2234.cif
_cod_data_source_block           I
_cod_database_code               2227657
_cod_database_fobs_code          2227657