Two novel cyanido-bridged polymeric complexes with suspension bridge type connections and a series of related complex salts: crystallographic and thermal characterizations
Şenocak, Ayşegül; Karadağ, Ahmet; Soylu, Mustafa Serkan; Andaç, Ömer; New J. Chem. 39 (2015) 3675–; doi:10.1039/C5NJ00071H

data_7054696
_publ_section_title
;
 Two novel cyanido-bridged polymeric complexes with suspension bridge type
 connections and a series of related complex salts: crystallographic and
 thermal characterizations
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3675
_journal_paper_doi               10.1039/C5NJ00071H
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C12 H32 Cd N4 O4, C4 N4 Pd'
_chemical_formula_sum            'C16 H32 Cd N8 O4 Pd'
_chemical_formula_weight         619.30
_chemical_name_systematic
;
Bis(2,2'-(ethylenedioxy)bis-(ethylamine))Cadmium(II) tetracyano palladate (II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-02-02 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 133.390(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5700(14)
_cell_length_b                   10.3191(7)
_cell_length_c                   17.2851(14)
_cell_measurement_reflns_used    82387
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      1.62
_cell_volume                     2407.0(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
450 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17480
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         2.33
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  0.3948
_exptl_absorpt_correction_T_min  0.2215
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.463
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0520P)^2^+2.8955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                2584
_reflns_number_total             2784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5nj00071h1.cif
_cod_data_source_block           akara13
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-02

 Adding full bibliography for 7054696--7054699.cif.
;
_cod_original_cell_volume        2407.0(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7054696