Complexe de cuivre(II) diamino-1,2-(cyclohexane diacétatodiacétique) trihydrate
Ben Amor, Fatma; Jouini, Tahar; Acta Crystallographica Section C 55 (1999) 499–501; doi:10.1107/S0108270198011561

data_2008361
_publ_section_title
;
 Complexe de cuivre(II) diamino-1,2-(cyclohexane
 diac\'etatodiac\'etique) trihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              499
_journal_page_last               501
_journal_paper_doi               10.1107/S0108270198011561
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C14 H20 N2 O8)] , 3H2 O'
_chemical_formula_moiety         'C14 H26 Cu N2 O11'
_chemical_formula_structural     Cu[{N(CH2COO)(CH2COOH)}2C6H10].3H2O
_chemical_formula_sum            'C14 H26 Cu N2 O11'
_chemical_formula_weight         461.91
_chemical_name_systematic
;
 Complexe de cuivre(II) diamino-1,2(cyclohexane diac\'etatodiac\'etique)
 trihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.494(4)
_cell_length_b                   13.110(4)
_cell_length_c                   13.485(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.58
_cell_measurement_theta_min      11.81
_cell_volume                     1855.2(11)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
;CAD-4 EXPRESS (Duisenberg, 1992; Macicek & Yordanov, 1992; Enraf-Nonius,
 1994)
;
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD-4, Enraf-Nonius'
_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  0.042
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2591
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type
'correction empirique par \y scans (North et al., 1968)'
_exptl_crystal_colour            bleue
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'pas mesur\'ee'
_exptl_crystal_description       plaquette
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.497
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_hydrogen_treatment    'refall except HO4 HO7 H1W1 H2W1 constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         2519
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.9119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.100
_refine_ls_wR_factor_obs         0.090
_reflns_number_observed          2181
_reflns_number_total             2519
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gs1006.cif
_cod_data_source_block           gs1006
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.9119P] 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^)+(0.0632P)^2^+0.9119P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008361