Synthesis, crystal structure and magnetic properties of a two-dimensional cyanide-based heterometallic coordination polymer with cationic piperazinium ligands: poly[aquatetra-μ~2~-cyanido-κ^8^<i>C</i>:<i>N</i>-dicyanido-κ^2^<i>C</i>-(piperazinium-κ<i>N</i>^4^)cobalt(III)copper(II)]
Qin, Ying-Lian; Yao, Chen-Zhong; Yang, Bin-Wu; Qin, Jian-Fang; Gong, Qiao-Juan; Acta Crystallographica Section C 72 (2016) 21–27; doi:10.1107/S2053229615021361

data_2020315
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of a two-dimensional
 cyanide-based heterometallic coordination polymer with cationic
 piperazinium ligands:
 poly[aquatetra-\m~2~-cyanido-\k^8^<i>C</i>:<i>N</i>-dicyanido-\k^2^<i>C</i>-(piperazinium-\k<i>N</i>^4^)cobalt(III)copper(II)]
;
_journal_coeditor_code           KY3089
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              21
_journal_page_last               27
_journal_paper_doi               10.1107/S2053229615021361
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu Co (C 4 H11 N2) (C N)6 (H2 O)]'
_chemical_formula_sum            'C10 H13 Co Cu N8 O'
_chemical_formula_weight         383.75
_chemical_name_systematic
Poly[aquatetra-\m~2~-cyanido-\k^8^<i>C</i>:<i>N</i>-dicyanido-\k^2^<i>C</i>-(piperazinium-\k<i>N</i>^4^)cobalt(III)copper(II)]
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2703(4)
_cell_length_b                   14.6512(7)
_cell_length_c                   13.8246(9)
_cell_measurement_reflns_used    2274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.77
_cell_volume                     1472.58(14)
_computing_cell_refinement
;
SMART (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 2005)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3775
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0542P)^2^+4.0849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                1455
_reflns_number_total             1571
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ky3089sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2020315.cif.

 Adding full bibliography for 2020315.cif.
;
_cod_original_cell_volume        1472.57(14)
_cod_database_code               2020315
_cod_database_fobs_code          2020315