Rational design of bridging selenocyanates by thermal decomposition reactions
Wriedt, Mario; Näther, Christian; Chemical Communications 46 (2010) 4707–; doi:10.1039/c0cc00064g

data_7112837
_publ_section_title
;
 Rational design of bridging selenocyanates by thermal decomposition
 reactions
;
_journal_issue                   26
_journal_name_full               'Chemical Communications'
_journal_page_first              4707
_journal_paper_doi               10.1039/c0cc00064g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C6 H4 Mn N4 Se2'
_chemical_formula_sum            'C6 H4 Mn N4 Se2'
_chemical_formula_weight         344.98
_chemical_name_common
;poly(bis(mu2-selenocyanato-N,S)-(mu2-pyrazine-N,N')-
manganese(ii))
;
_chemical_name_systematic
;
poly[bis(\m2-selenocyanato-N,S)-(\m2-pyrazine-N,N')-manganese(II)]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.9325(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   10.9748(3)
_cell_length_b                   7.47768(19)
_cell_length_c                   5.88895(16)
_cell_measurement_temperature    293
_cell_volume                     481.49(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'STOE Stadi P'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540560
_diffrn_source_target            Cu
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.352
_pd_char_colour                  'light grey'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.007000
_pd_meas_2theta_range_max        79.99000
_pd_meas_2theta_range_min        10.03200
_pd_meas_number_of_points        9995
_pd_proc_2theta_range_inc        0.007000
_pd_proc_2theta_range_max        80.0732
_pd_proc_2theta_range_min        10.1152
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.1382
_pd_proc_ls_prof_wR_expected     1.2363
_pd_proc_ls_prof_wR_factor       2.9794
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     27
_refine_ls_number_reflns         189
_refine_ls_number_restraints     1
_refine_ls_R_I_factor            5.7706
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_cod_data_source_file            c0cc00064g.txt
_cod_data_source_block           mwp3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7112837
_pd_proc_ls_prof_cr_factor       13.7295
_pd_proc_ls_prof_cwr_factor      11.7651
_pd_proc_ls_prof_cwr_expected    4.8821
_pd_proc_ls_prof_chi2            5.8073
_pd_proc_ls_prof_echi2           5.9795