Synthesis of new stable and metastable thiocyanato coordination polymers by thermal decomposition and by solution reactions
Wöhlert, Susanne; Boeckmann, Jan; Jess, Inke; Näther, Christian; CrystEngComm 14 (2012) 5412–; doi:10.1039/c2ce25389e

data_7208294
_publ_section_title
;
 Synthesis of new stable and metastable thiocyanato coordination polymers
 by thermal decomposition and by solution reactions
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5412
_journal_paper_doi               10.1039/c2ce25389e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C12 H10 Cd N4 S2'
_chemical_formula_sum            'C12 H10 Cd N4 S2'
_chemical_formula_weight         386.7702
_chemical_name_common
catena-Poly(bis(thiocyanato-kN)bis(pyridine-kN)cadmium(ii))
_chemical_name_systematic
;
catena-Poly[bis(thiocyanato-kN)bis(pyridine-kN)cadmium(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.773(6)
_cell_angle_beta                 95.879(6)
_cell_angle_gamma                114.341(7)
_cell_formula_units_Z            3
_cell_length_a                   8.7915(9)
_cell_length_b                   8.7921(7)
_cell_length_c                   16.1275(18)
_cell_measurement_temperature    293
_cell_volume                     1124.1(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XPert Panalytical'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540560
_diffrn_reflns_theta_full        25.00
_diffrn_source_target            Cu
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.669
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013000
_pd_meas_2theta_range_max        49.99000
_pd_meas_2theta_range_min        5.01000
_pd_meas_number_of_points        3461
_pd_proc_2theta_range_inc        0.013000
_pd_proc_2theta_range_max        50.0260
_pd_proc_2theta_range_min        5.0460
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.4172
_pd_proc_ls_prof_wR_expected     3.0657
_pd_proc_ls_prof_wR_factor       7.0397
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.011
_refine_diff_density_min         -0.013
_refine_diff_density_rms         0.002
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     41
_refine_ls_number_reflns         661
_refine_ls_number_restraints     9
_refine_ls_R_I_factor            2.7794
_cod_data_source_file            c2ce25389e.txt
_cod_data_source_block           TA28a_abbr1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1124.14(19)
_cod_database_code               7208294
_pd_proc_ls_prof_cr_factor       14.8033
_pd_proc_ls_prof_cwr_factor      14.8857
_pd_proc_ls_prof_cwr_expected    6.4825
_pd_proc_ls_prof_chi2            5.2730
_pd_proc_ls_prof_echi2           5.2730