Polymeric aqua(<i>N</i>-ethylurea-<i>O</i>)(<i>N</i>-pyruvidene-β-alaninato-<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
Warda, Salam A.; Acta Crystallographica Section C 55 (1999) 52–54; doi:10.1107/S0108270198010166

data_2008089
_publ_section_title
;Polymeric
 aqua(<i>N</i>-ethylurea-<i>O</i>)(<i>N</i>-pyruvidene-\b-alaninato-<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              52
_journal_page_last               54
_journal_paper_doi               10.1107/S0108270198010166
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu(C~6~H~7~NO~5~)(C~3~H~8~N~2~O)(H~2~O)]'
_chemical_formula_sum            'C9 H17 Cu N3 O6'
_chemical_formula_weight         326.80
_chemical_name_systematic
;
 Polymeric aqua(N-ethylurea-O)(N-pyruvidene-\b-alaninato-O,N,O')copper(II)
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.212(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0798(16)
_cell_length_b                   7.5653(5)
_cell_length_c                   12.6522(14)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.96
_cell_volume                     1316.4(2)
_computing_cell_refinement       'CELL (Stoe, 1997a)'
_computing_data_collection       'EXPOSE (Stoe, 1997b)'
_computing_data_reduction        'INTEGRATE (Stoe, 1997c)'
_computing_molecular_graphics    'XP (Siemens, 1996a)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Image plate 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  0.051
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12133
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1996b)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular plate'
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          '< 0.001'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                2163
_reflns_number_total             3116
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1313.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_exptl_absorpt_correction_type' value 'Integration' changed to
'integration' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008089