Extended Network Thiocyanate- and Tetracyanoethanide-Based First-Row Transition Metal Complexes
Endrit Shurdha; Saul H. Lapidus; Peter W. Stephens; Curtis E. Moore; Arnold L. Rheingold; Joel S. Miller; Inorganic Chemistry 51 (2012) 9655–9665; doi:10.1021/ic300804y

data_4330437
_publ_contact_author_address
; 
Department of Chemistry
University of Utah
Salt Lake City
UT 84112-0850
USA 
;
_publ_contact_author_email       JSMILLER@chem.utah.edu
_publ_contact_author_name        'Joel S. Miller'
_publ_section_title
;
 Extended Network Thiocyanate- and Tetracyanoethanide-Based First-Row
 Transition Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9655
_journal_page_last               9665
_journal_paper_doi               10.1021/ic300804y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C16 H6 Co N10'
_chemical_formula_sum            'C16 H6 Co N10'
_chemical_formula_weight         397.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.101(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   11.4839(3)
_cell_length_c                   11.1083(3)
_cell_measurement_temperature    295
_cell_volume                     923.64(4)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      295
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.699193
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       ES-3-37
_pd_char_colour                  brown
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        42.0
_pd_meas_2theta_range_min        4.5
_pd_meas_number_of_points        7501
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        42.0
_pd_proc_2theta_range_min        4.5
_pd_proc_ls_background_function
;
3 Pearson-Voight peaks and Chebyshev polynomial with 6 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic
;
_pd_proc_ls_prof_R_factor        0.03644
_pd_proc_ls_prof_wR_expected     0.02741
_pd_proc_ls_prof_wR_factor       0.04571
_pd_proc_wavelength              0.699193
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.668
_refine_ls_number_parameters     56
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic300804y_si_002_3.cif
_cod_data_source_block           ES-3-37
_cod_original_cell_volume        923.65(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4330437
_cod_database_fobs_code          4330437