Linear (1-D) chain structure of [Ru2(O2CMe)4]+[CoIIIPc(CN)2]- determined via synchrotron powder diffraction data
Kevin H. Stone; Peter W. Stephens; Megan B. Wainer; Royce A. Davidson; Joel S. Miller; Inorganica Chimica Acta 424 (2015) 116–119; doi:

data_1518798
_publ_section_title
;
 Linear (1-D) chain structure of [Ru2(O2CMe)4]+[CoIIIPc(CN)2]- determined
 via synchrotron powder diffraction data
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              116
_journal_page_last               119
_journal_volume                  424
_journal_year                    2015
_chemical_formula_sum            'C42 H28 Co N10 O8 Ru2'
_chemical_formula_weight         1061.8
_chemical_name_common
;
diruthenium tetra-acetate cobalt phthalocyanine dicyanide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a :1'
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3635(5)
_cell_length_b                   17.3635(5)
_cell_length_c                   13.0372(4)
_cell_measurement_temperature    295
_cell_volume                     3930.6(2)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       Spec
_computing_data_reduction        asap
_computing_molecular_graphics    'Crystal Maker'
_computing_publication_material  'PLATON (Spek, 2003)'
_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  'double Si(111)'
_diffrn_radiation_wavelength     0.69994
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       MBW-127_profile
_pd_char_colour                  'dark green blue'
_pd_instr_location
; 
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        42
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        8001
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 17 coeffecients
;
_pd_proc_ls_pref_orient_corr
; 
none 
;
_pd_proc_ls_profile_function
;
TOPAS Simple_Axial_Model function with Rp=9999,Rs=300
Peaks pseudo-Voigt shape, with refined anisotropic strain broadening
per Stephens, P. W., J. Appl. Cryst. (1999). 32, 281-289.
;
_pd_proc_ls_prof_R_factor        0.0546
_pd_proc_ls_prof_wR_expected     0.0310
_pd_proc_ls_prof_wR_factor       0.0716
_pd_spec_mounting
;
Sealed glass capillary of 1 mm nom diameter
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_pd_spec_size_axial              8
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   2.306
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     52
_refine_ls_number_restraints     1
_refine_ls_R_I_factor            0.0275
_refine_ls_shift/su_max          0.01
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ICA-2015-424-116-119.cif
_cod_data_source_block           MBW-127
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Tetragonal' changed to
'tetragonal' 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 2827 2014-09-09 07:05:25Z andrius 

 error on names corrected
;
_cod_original_cell_volume        3930.6(3)
_cod_database_code               1518798
_cod_database_fobs_code          1518798