A cyanide-bridged heterometallic coordination polymer constructed from square-planar [Ni(CN)4](2-): synthesis, crystal structure, thermal decomposition, electron paramagnetic resonance (EPR) spectrum and magnetic properties.
Qin, Ying Lian; Yang, Bin Wu; Wang, Gao Feng; Sun, Hong; Acta Crystallographica, Section C: Structural Chemistry 72 (2016) 555–560; doi:10.1107/S2053229616009372

data_2020537
_publ_section_title
;
 A cyanide-bridged heterometallic coordination polymer constructed from
 square-planar [Ni(CN)4](2-): synthesis, crystal structure, thermal
 decomposition, electron paramagnetic resonance (EPR) spectrum and
 magnetic properties.
;
_journal_coden_ASTM              ACSCGG
_journal_coeditor_code           OV3074
_journal_issue                   7
_journal_name_full
;
 Acta Crystallographica, Section C: Structural Chemistry
;
_journal_page_first              555
_journal_page_last               560
_journal_paper_doi               10.1107/S2053229616009372
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu Ni (C N)4 (H2 O)2], H2 O'
_chemical_formula_moiety         'C4 H6 Cu N4 Ni O3'
_chemical_formula_sum            'C4 H6 Cu N4 Ni O3'
_chemical_formula_weight         280.38
_chemical_name_systematic
;
Poly[[diaquatetra-\m~2~-cyanido-\k^8^<i>C</i>:<i>N</i>-copper(II)nickel(II)]
monohydrate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1746(7)
_cell_length_b                   7.0724(4)
_cell_length_c                   8.8940(13)
_cell_measurement_reflns_used    1022
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.70
_cell_volume                     891.61(15)
_computing_cell_refinement
;
SMART (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg,2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1152
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.704
_exptl_absorpt_coefficient_mu    4.475
_exptl_absorpt_correction_T_max  0.2131
_exptl_absorpt_correction_T_min  0.1241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+3.4486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                451
_reflns_number_total             520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3074sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020537.cif.'
_cod_database_code               2020537
_cod_database_fobs_code          2020537
_shelx_estimated_absorpt_t_min   0.367
_shelx_estimated_absorpt_t_max   0.401
_shelx_hkl_checksum              72117
_shelx_res_checksum              23271