Thermodynamically stable and metastable coordination polymers synthesized from solution and the solid state
Neumann, Tristan; Gallo, Gianpiero; Jess, Inke; Dinnebier, Robert E.; Näther, Christian; CrystEngComm 22 (2020) 184–194; doi:10.1039/C9CE01589B

data_7234968
_publ_section_title
;
 Thermodynamically stable and metastable coordination polymers synthesized
 from solution and the solid state
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              184
_journal_page_last               194
_journal_paper_doi               10.1039/C9CE01589B
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         ' C8 H7 Fe N3 S2'
_chemical_formula_sum            'C8 H7 Fe N3 S2'
_chemical_formula_weight         265.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           TOPAS
_audit_update_record
;
2019-10-04 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                70.083(5)
_cell_angle_beta                 78.969(7)
_cell_angle_gamma                75.518(4)
_cell_formula_units_Z            2
_cell_length_a                   5.6544(4)
_cell_length_b                   10.3052(8)
_cell_length_c                   10.4498(7)
_cell_measurement_temperature    298
_cell_volume                     550.52(7)
_diffrn_ambient_temperature      298
_diffrn_detector
; 
 MYTHEN II (Dectris)   
;
_diffrn_detector_type            'MYTHEN II (Dectris)'
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7093
_diffrn_source_type              Mo-tube
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       'microcrystalline powder'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
; 
'Max Planck Institute for Solid State Research - Stuttgart, Germany'
;
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        50
_pd_meas_2theta_range_min        2
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        40
_pd_proc_2theta_range_min        3
_pd_proc_info_data_reduction     binning
_pd_proc_info_excluded_regions
;
 ?
;
_pd_proc_ls_background_function
;   
'Chebyshev polynomial'
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0250
_pd_proc_ls_prof_wR_factor       0.0312
_pd_spec_mounting
; 
'0.3 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     55
_refine_ls_R_Fsqd_factor         0.0146
_cod_data_source_file            c9ce01589b2.cif
_cod_data_source_block           'global_CCDC3'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

 Adding full bibliography for 7234964--7234970.cif.

 Adding full bibliography for 7234964--7234970.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C8 H7 Fe N3 S2'
_cod_database_code               7234968