Crystal structure of aquabis(heptafluorobutanoato-κ<i>O</i>)(1,10'-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)
Kani, Ibrahim; Acta Crystallographica Section E 72 (2016) 4–7; doi:10.1107/S2056989015022720

data_2241378
_publ_section_title
;
 Crystal structure of
 aquabis(heptafluorobutanoato-\k<i>O</i>)(1,10'-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
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_journal_coeditor_code           PJ2026
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              4
_journal_page_last               7
_journal_paper_doi               10.1107/S2056989015022720
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu (C4 F7 O2)2 (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H10 Cu F14 N2 O5'
_chemical_formula_sum            'C20 H10 Cu F14 N2 O5'
_chemical_formula_weight         687.84
_chemical_name_systematic
Aquabis(heptafluorobutanoato-\k<i>O</i>)(1,10'-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 102.2050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0213(5)
_cell_length_b                   19.4619(6)
_cell_length_c                   13.8664(4)
_cell_measurement_reflns_used    6696
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.31
_cell_volume                     4753.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22348
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.8149
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5892
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0714P)^2^+30.9575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                4467
_reflns_number_total             5892
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pj2026sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
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 Adding full bibliography for 2241378.cif.
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_cod_database_code               2241378
_cod_database_fobs_code          2241378