Complexe de Cuivre(II) Di(nitriloacétatodiacétique) Dihydrate, [Cu(C~6~H~8~NO~6~)~2~].2H~2~O
Ben Amor, Fatma; Bourguiba, Néji; Driss, Ahmed; Jouini, Tahar; Acta Crystallographica Section C 54 (1998) 197–199; doi:10.1107/S0108270197011402

data_2007028
_publ_section_title
;
 Complexe de Cuivre(II) Di(nitriloac\'etatodiac\'etique) Dihydrate,
 [Cu(C~6~H~8~NO~6~)~2~].2H~2~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              197
_journal_page_last               199
_journal_paper_doi               10.1107/S0108270197011402
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C6 H8 N O6)2] , 2H2 O'
_chemical_formula_moiety         'C12 H20 Cu N2 O14'
_chemical_formula_structural     Cu(N(CH2COO)(CH2COOH)2)2.2H2O
_chemical_formula_sum            'C12 H20 Cu N2 O14'
_chemical_formula_weight         479.84
_chemical_name_systematic
;
 Complexe de Cuivre(II) di(Nitriloac\'etatodiac\'etique) Dihydrate
;
_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                 91.37(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.879(2)
_cell_length_b                   14.004(3)
_cell_length_c                   9.5040(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     915.3(3)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2155
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type
'correction empirique par \y scans (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            'bleu clair'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plaquette
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.163
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.163
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_obs          .0422
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0263P)^2^+1.0719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0898
_refine_ls_wR_factor_obs         .0801
_reflns_number_observed          1445
_reflns_number_total             1988
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1346.cif
_cod_data_source_block           mu1346
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0263P)^2^+1.0719P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0263P)^2^+1.0719P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        915.(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007028