Low-dimensional compounds containing cyano groups. XII. Bis(1,3-diaminopropane-κ^2^<i>N</i>,<i>N</i>')(dicyanamido-κ<i>N</i>)copper(II) perchlorate
Burčák, Milan; Potočňák, Ivan; Massa, Werner; Jäger, Lothar; Acta Crystallographica Section C 61 (2005) m353–m355; doi:10.1107/S0108270105016768

data_2015045
_publ_section_title
;Low-dimensional compounds containing cyano groups. XII.
 Bis(1,3-diaminopropane-\k^2^<i>N</i>,<i>N</i>')(dicyanamido-\k<i>N</i>)copper(II)
 perchlorate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m353
_journal_page_last               m355
_journal_paper_doi               10.1107/S0108270105016768
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C3 H10 N2)2 N (C N)2] Cl O4'
_chemical_formula_moiety         'C8 H20 N7 Cu + , Cl O4 -'
_chemical_formula_sum            'C8 H20 Cl Cu N7 O4'
_chemical_formula_weight         377.30
_chemical_name_systematic
;
Bis(1,3-diaminopropane-\k^2^N,N')(dicyanamido-\kN')copper(II) perchlorate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4715(17)
_cell_length_b                   7.5679(15)
_cell_length_c                   11.953(2)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      1.69
_cell_volume                     765.6(3)
_computing_cell_refinement       'RECIPE in X-AREA'
_computing_data_collection       'WinXPOSE in X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'INTEGRATE in X-AREA'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9279
_diffrn_reflns_theta_full        29.46
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1997b)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.537
_refine_ls_extinction_coef       0.030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.067P)^2^+0.3495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                2018
_reflns_number_total             2268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1838.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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        765.5(3)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2015045
_cod_database_fobs_code          2015045