Three different bonding modes of cyano groups in the coordination polymer [Cu(en)~2~(H~2~O)][Cu(en)~2~Ni~2~Cu~2~(CN)~10~]·2H~2~O (en is 1,2-diaminoethane)
Černák, Juraj; Abboud, Khalil A.; Acta Crystallographica Section C 58 (2002) m167–m170; doi:10.1107/S0108270101021898

data_2012580
_publ_section_title
;
 Three different bonding modes of cyano groups in the coordination
 polymer [Cu(en)~2~(H~2~O)][Cu(en)~2~Ni~2~Cu~2~(CN)~10~]&#x00B7;2H~2~O
 (en is 1,2-diaminoethane)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m167
_journal_page_last               m170
_journal_paper_doi               10.1107/S0108270101021898
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Cu (C2 H8 N2)2 (H2 O)] [Ni2 Cu3 (C N)10 (C2 H8 N2)2] , 2H2 O'
_chemical_formula_moiety
'C4 H18 Cu N4 O 2+ , C14 H16 Cu3 N14 Ni2 2- , 2H2 O'
_chemical_formula_sum            'C18 H38 Cu4 N18 Ni2 O3'
_chemical_formula_weight         926.24
_chemical_name_systematic
;
poly[[aquabis(1,2-diaminoethane)copper(II)]
[bis(1,2-diaminoethane)hexa-\m-cyano-tetracyanotricopper(II)dinickel(II)
dihydrate]
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 107.583(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.476(2)
_cell_length_b                   8.2737(4)
_cell_length_c                   21.786(2)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3346.6(5)
_computing_cell_refinement       'SMART and SAINT (Bruker 1998)'
_computing_data_collection       'SMART (Bruker 1998)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .928
_diffrn_measured_fraction_theta_max .928
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .068
_diffrn_reflns_av_sigmaI/netI    .093
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20433
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.651
_exptl_absorpt_correction_T_max  .930
_exptl_absorpt_correction_T_min  .532
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces (SHELXTL; Sheldrick, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .11
_refine_diff_density_max         2.14
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7643
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      .919
_refine_ls_R_factor_all          .098
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0492P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .088
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                4511
_reflns_number_total             7643
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1484.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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0492P)^2^] 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^)+(0.0492P)^2^]
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        3346.4(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012580
_cod_database_fobs_code          2012580