#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:17:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179406 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/03/4330305.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4330305
loop_
_publ_author_name
'Endrit Shurdha'
'Saul H. Lapidus'
'Peter W. Stephens'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joel S. Miller'
_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         'C12 Co N8'
_chemical_formula_sum            'C12 Co N8'
_chemical_formula_weight         315.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2343(5)
_cell_length_b                   17.2526(10)
_cell_length_c                   7.2908(3)
_cell_measurement_temperature    295
_cell_volume                     1790.47(14)
_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      300
_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     0.7
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       ES-2-187
_pd_char_colour                  black
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        40.0
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        7401
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        40.0
_pd_proc_2theta_range_min        3.0
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 10 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        0.03637
_pd_proc_ls_prof_wR_expected     0.03762
_pd_proc_ls_prof_wR_factor       0.04646
_pd_proc_wavelength              0.7
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     60
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic300804y_si_002_2.cif
_cod_data_source_block           ES-2-187
_cod_original_cell_volume        1790.46(14)
_cod_database_code               4330305
_cod_database_fobs_code          4330305
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x,-y,-z
4 -x,y,-z
5 -x,-y,-z
6 x,y,-z
7 -x,y,z
8 x,-y,z
9 1/2+x,1/2+y,z
10 1/2-x,1/2-y,z
11 1/2+x,1/2-y,-z
12 1/2-x,1/2+y,-z
13 1/2-x,1/2-y,-z
14 1/2+x,1/2+y,-z
15 1/2-x,1/2+y,z
16 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Co1 Co Uiso 0.25000 0.25000 0.50000 0.500 0.0197(7)
N1A N Uiso 0.1485(3) 0.2305(3) 0.2917(7) 0.500 0.0197(7)
N1B N Uiso 0.2852(5) 0.1334(4) 0.50000 0.500 0.0197(7)
C1A C Uiso 0.0458(6) 0.2205(6) 0.00000 0.500 0.0197(7)
C2A C Uiso 0.0998(4) 0.2217(4) 0.1690(10) 0.500 0.0197(7)
C2B C Uiso 0.3708(10) 0.00000 0.50000 0.500 0.0197(7)
C3B C Uiso 0.3155(6) 0.0662(7) 0.50000 0.500 0.0197(7)
C1B C Uiso 0.4643(12) 0.00000 0.411(2) 0.250 0.0197(7)
N2B N Uiso 0.00000 0.3747(5) 0.2202(10) 0.500 0.0197(7)
C4B C Uiso 0.00000 0.4321(6) 0.2960(12) 0.500 0.0197(7)
C2C C Uiso 0.050(3) 0.032(3) 0.410(6) 0.391(14) 0.60(8)
C1C C Uiso 0.1432(14) 0.00000 0.086(3) 0.68(6) 0.322(19)
Cl1C Cl Uiso 0.2792(8) 0.0718(7) 0.00000 0.32(2) 0.250(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1A Co1 N1B 90.61(19) yes
Co1 N1A C2A 174.1(5) yes
Co1 N1B C3B 173.6(7) yes
N1A C2A C1A 171.1(7) yes
N1B C3B C2B 165.8(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1A 2.123(5) . yes
Co1 N1B 2.073(7) . yes
N1A C2A 1.142(8) . yes
N1B C3B 1.237(14) . yes
N2B C4B 1.134(13) . yes
C1A C2A 1.452(8) . no
C1B C2B 1.48(2) . no
C1B C1B 1.65(2) 4_656 no
C2B C3B 1.387(14) . no
