A novel tetrazolate- and cyanide-bridged three-dimensional heterometallic coordination polymer: crystal structure, thermal stability and magnetic properties
Qin, Ying-Lian; Qin, Jian-Fang; Sun, Hong; Acta Crystallographica Section C 73 (2017) 968–974; doi:10.1107/S2053229617014760

data_2020938
_publ_section_title
;
 A novel tetrazolate- and cyanide-bridged three-dimensional heterometallic
 coordination polymer: crystal structure, thermal stability and magnetic
 properties
;
_journal_coeditor_code           LF3061
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              968
_journal_page_last               974
_journal_paper_doi               10.1107/S2053229617014760
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co Cu4 (C H N4)5 (C N)6], H2 O'
_chemical_formula_sum            'C11 H7 Co Cu4 N26 O'
_chemical_formula_weight         832.50
_chemical_name_systematic
'Poly[[hexa-\m~2~-cyanido-\k^12^<i>C</i>:<i>N</i>-pentakis(\m~3~-tetrazolato-\k^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^4^)cobalt(III)tetracopper(II)] monohydrate]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3459(6)
_cell_length_b                   15.9301(8)
_cell_length_c                   14.7454(7)
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.80
_cell_volume                     2900.0(2)
_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
;
publCIF (Westrip, 2010) and <i>TOPOS</i> (Blatov, 2006)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_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  0.0563
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12474
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.882
_exptl_absorpt_coefficient_mu    3.499
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       column
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
;
_refine_diff_density_max         1.930
_refine_diff_density_min         -0.599
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0992P)^2^+8.0161P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                2108
_reflns_number_total             2647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3061sup1.cif
_cod_data_source_block           I
_cod_database_code               2020938
_shelx_estimated_absorpt_t_min   0.541
_shelx_estimated_absorpt_t_max   0.873
_shelx_hkl_checksum              23435
_shelx_res_checksum              71315
_shelxl_version_number           2014
_cod_database_fobs_code 2020938