A heterometallic polymeric complex: [Cu~2~(N~3~)~2~(medpt)~2~{Ni(CN)~4~}]~<i>n~</i> [medpt is bis(3-aminopropyl)methylamine]
Ghoshal, Debajyoti; Maji, Tapas Kumar; Rosair, Georgina; Mostafa, Golam; Acta Crystallographica Section C 60 (2004) m212–m214; doi:10.1107/S0108270104007152

data_2014061
_publ_section_title
;
 A heterometallic polymeric complex:
 [Cu~2~(N~3~)~2~(medpt)~2~{Ni(CN)~4~}]~<i>n~</i> [medpt is
 bis(3-aminopropyl)methylamine]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m212
_journal_page_last               m214
_journal_paper_doi               10.1107/S0108270104007152
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 Ni (C N)4 (N3)2 (C7 H19 N3)2]'
_chemical_formula_moiety         'C18 H38 Cu2 N16 Ni'
_chemical_formula_sum            'C18 H38 Cu2 N16 Ni'
_chemical_formula_weight         664.43
_chemical_name_systematic
;
catena-poly[[di-\m-azido-\k^4^N^1^:N^1^-bis[[bis(3-aminopropyl)methylamine-
\k^3^N]copper(II)]]-\m-cyano-[dicyanonickel(II)]-\m-cyano]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of CIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.757(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4094(9)
_cell_length_b                   14.5472(16)
_cell_length_c                   12.8512(19)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.79
_cell_volume                     1372.5(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3235
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.723
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^+3.3185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                1791
_reflns_number_total             2404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1710.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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/n'
_cod_database_code               2014061
_cod_database_fobs_code          2014061