Three unique two-fold interpenetrated three-dimensional networks with PtS-type topology constructed from [M(CN)4]2− (M = Ni, Pd, Pt) as “square-planar” building blocks
Yuan, Ai-Hua; Lu, Run-Qin; Zhou, Hu; Chen, Ying-Ying; Li, Yi-Zhi; CrystEngComm 12 (2010) 1382–; doi:10.1039/b917262a

data_7211957
_publ_section_title
;
 Three unique two-fold interpenetrated three-dimensional networks with
 PtS-type topology constructed from [M(CN)4]2&#x2212; (M = Ni, Pd, Pt) as
 &#x201C;square-planar&#x201D; building blocks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1382
_journal_paper_doi               10.1039/b917262a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C4 N4 Pd Zn'
_chemical_formula_sum            'C4 N4 Pd Zn'
_chemical_formula_weight         275.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           132
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2c'
_symmetry_space_group_name_H-M   'P 42/m c m'
_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            2
_cell_length_a                   5.3718(3)
_cell_length_b                   5.3718(3)
_cell_length_c                   13.4271(17)
_cell_measurement_reflns_used    3263
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.63
_cell_volume                     387.46(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2681
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    5.340
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0469
_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^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                184
_reflns_number_total             232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917262a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 4c 2c '
_cod_original_sg_symbol_H-M      'P4(2)/mcm '
_cod_database_code               7211957