Di-μ-chloro-bis[(diethylenetriamine)copper(II)] Dinitrate
Urtiaga, M. K.; Arriortua, M. I.; Cortés, R.; Rojo, T.; Acta Crystallographica Section C 52 (1996) 3007–3009; doi:10.1107/S010827019600978X

data_2005808
_publ_contact_author
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Dr Miren Karmele Urtiaga
Dpto. de Mineralogia y Petrologia
Universidad del Pais Vasco
Apartado 644
48080 Bilbao
Spain
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_publ_section_title
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 Di-\m-chloro-bis[(diethylenetriamine)copper(II)] Dinitrate
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3007
_journal_page_last               3009
_journal_paper_doi               10.1107/S010827019600978X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu2 Cl2 (C4 H13 N3)2] (N O3)2'
_chemical_formula_moiety         'C4 H13 Cl Cu N4 O3'
_chemical_formula_structural     '(Cu2 (N3 C4 H13)2 Cl2) (NO3)2'
_chemical_formula_sum            'C4 H13 Cl Cu N4 O3'
_chemical_formula_weight         264.17
_chemical_name_systematic
;
   di\m-chloro bis-diethylene triamine dicopper(II) dinitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.22(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.680(1)
_cell_length_b                   13.996(2)
_cell_length_c                   10.816(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     980.2(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal 3.2 (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3070
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      1.785(3)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.651
_refine_ls_goodness_of_fit_obs   0.602
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.651
_refine_ls_restrained_S_obs      0.602
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_obs          0.0222
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.3302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0737
_refine_ls_wR_factor_obs         0.0621
_reflns_number_observed          2386
_reflns_number_total             2850
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1250.cif
_cod_data_source_block           COBRE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.3302P] 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^)+(0.0758P)^2^+0.3302P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005808