Rational route to SCM materials based on 1-D cobalt selenocyanato coordination polymer
Jan Boeckmann; Christian Nather; Chem. Commun. 47 (2011) 7104–; doi:10.1039/c1cc12273h

data_7106561
_publ_section_title
;
 Rational route to SCM materials based on 1-D cobalt selenocyanato
 coordination polymer
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7104
_journal_paper_doi               10.1039/c1cc12273h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C12 H10 Co N4 Se2'
_chemical_formula_sum            'C12 H10 Co N4 Se2'
_chemical_formula_weight         427.0914
_chemical_name_systematic
;
catena-poly-[bis(u2-selenocyanato-k2N:S)-bis(pyridine-kN)cobalt(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                95.856(3)
_cell_angle_beta                 97.077(4)
_cell_angle_gamma                112.650(4)
_cell_formula_units_Z            3
_cell_length_a                   8.0268(5)
_cell_length_b                   8.9535(6)
_cell_length_c                   16.5775(15)
_cell_measurement_temperature    293
_cell_volume                     1076.50(14)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'XPERT Panalytical'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540560
_diffrn_source_target            Cu
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.930
_pd_char_colour                  brown
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013000
_pd_meas_2theta_range_max        44.89500
_pd_meas_2theta_range_min        10.00300
_pd_meas_number_of_points        2685
_pd_proc_2theta_range_inc        0.013000
_pd_proc_2theta_range_max        44.9364
_pd_proc_2theta_range_min        10.0444
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.7902
_pd_proc_ls_prof_wR_expected     1.0895
_pd_proc_ls_prof_wR_factor       2.3155
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     42
_refine_ls_number_reflns         458
_refine_ls_number_restraints     27
_refine_ls_R_I_factor            6.7157
_cod_data_source_file            c1cc12273h.txt
_cod_data_source_block           tal95_g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'NONE' changed to 'none'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        1076.51(14)
_cod_database_code               7106561
_pd_proc_ls_prof_cr_factor       17.3837
_pd_proc_ls_prof_cwr_factor      14.5594
_pd_proc_ls_prof_cwr_expected    6.8504
_pd_proc_ls_prof_chi2            4.5171
_pd_proc_ls_prof_echi2           4.5171