(μ-3,4-Diacetylhexa-2,4-diene-2,5-diolato-κ^4^<i>O</i>^2^,<i>O</i>^3^:<i>O</i>^4^,<i>O</i>^5^)bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] bis(tetrafluoridoborate) monohydrate
Tovilla, Jorge A.; Hernández-Ortega, Simón; Valdés-Martínez, Jesús; Acta Crystallographica Section E 65 (2009) m366–m367; doi:10.1107/S1600536809006898

data_2221451
_publ_section_title
;(\m-3,4-Diacetylhexa-2,4-diene-2,5-diolato-\k^4^<i>O</i>^2^,<i>O</i>^3^:<i>O</i>^4^,<i>O</i>^5^)bis[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 bis(tetrafluoridoborate) monohydrate
;
_journal_coeditor_code           NG2549
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m366
_journal_page_last               m367
_journal_paper_doi               10.1107/S1600536809006898
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu2 (C10 H12 O4) (C12 H8 N2)2 (H2 O)2] (B F4)2, H2 O'
_chemical_formula_moiety         'C34 H32 Cu2 N4 O6 2+, 2(B F4 -), H2 O'
_chemical_formula_sum            'C34 H34 B2 Cu2 F8 N4 O7'
_chemical_formula_weight         911.35
_chemical_name_systematic
;
(\m-3,4-Diacetylhexa-2,4-diene-2,5-diolato-
\k^4^<i>O</i>^2^,<i>O</i>^3^:<i>O</i>^4^,<i>O</i>^5^)bis[aqua(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)] bis(tetrafluoridoborate)
monohydrate
;
_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                67.6540(10)
_cell_angle_beta                 78.8900(10)
_cell_angle_gamma                72.7840(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5555(9)
_cell_length_b                   12.0954(9)
_cell_length_c                   15.4446(12)
_cell_measurement_reflns_used    3675
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.24
_cell_volume                     1899.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
;
PLATON (Spek, 2009), publCIF (Westrip, 2009) and
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.1259
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15806
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         6928
_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                3558
_reflns_number_total             6928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2549.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221451
_cod_database_fobs_code          2221451