Tetraaqua(5-fluorouracil-1-acetato-<i>O</i>)copper(II) tetrahydrate
Huang, Jian; Li, Yi-Zhi; Sun, Gang-Chun; Dai, Rong-Bin; Li, Qin-Xi; Wang, Liu-Fang; Xia, Chun-Gu; Acta Crystallographica Section C 56 (2000) e489–e490; doi:10.1107/S0108270100013044

data_2011530
_publ_section_title
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 Tetraaqua(5-fluorouracil-1-acetato-<i>O</i>)copper(II) tetrahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e489
_journal_page_last               e490
_journal_paper_doi               10.1107/S0108270100013044
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C6 H4 F N2 O4)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C12 H16 Cu F2 N4 O12, 4H2 O'
_chemical_formula_sum            'C12 H24 Cu F2 N4 O16'
_chemical_formula_weight         581.89
_chemical_name_systematic
;
Tetraaqua(5-fluoro-uracil-1-acetato-O)-copper (II) tetrahydrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3040(10)
_cell_length_b                   12.044(2)
_cell_length_c                   11.082(2)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.94
_cell_measurement_theta_min      16.06
_cell_volume                     1107.3(3)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0
_diffrn_reflns_av_sigmaI/netI    .028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1941
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  .897
_exptl_absorpt_correction_T_min  .851
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'(TEXSAN; Molecular Structure Corporation, 1989)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             598
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .29
_refine_diff_density_min         -.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1941
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          .021
_refine_ls_R_factor_gt           .020
_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^)+(0.0200P)^2^+0.4440P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .056
_reflns_number_gt                1838
_reflns_number_total             1941
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0320.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (29
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (26 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011530
_cod_database_fobs_code          2011530