#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180350 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201968.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_7201968
loop_
_publ_author_name
'Her, Jae-Hyuk'
'Stephens, Peter W.'
'Zhu, Qiuying'
'Nelson, Kendric J.'
'Miller, Joel S.'
_publ_section_title
;
 Structure of CrIIF(NCMe)2BF4. Rietveld refinement of a component of a
 physical mixture of unknown composition
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1728
_journal_paper_doi               10.1039/b801509k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C4 H6 B Cr F5 N2'
_chemical_formula_structural     'Cr F (N C (C H3))2 B F4'
_chemical_formula_sum            'C4 H6 B Cr F5 N2'
_chemical_name_common
Bis(acetonitrile)-mu-fluoro-mu-tetrafluoroboratechromium(ii)
_chemical_name_systematic
;
Bis(acetonitrile)-mu-fluoro-mu-tetrafluoroboratechromium(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 83.019(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2555(6)
_cell_length_b                   10.4744(5)
_cell_length_c                   7.2559(4)
_cell_measurement_temperature    300
_cell_volume                     924.53(8)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    'EXPO and 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     0.700486
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    11.8191
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       C4H6BCrF5N2-profile
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        .005
_pd_meas_2theta_range_max        45.000
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        8601
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        45.0
_pd_proc_2theta_range_min        2.0
_pd_proc_ls_background_function
;
Chebyshev polynomial with 41 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        0.027
_pd_proc_ls_prof_wR_expected     0.030
_pd_proc_ls_prof_wR_factor       0.034
_pd_proc_wavelength              .700486
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.141
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     84
_refine_ls_R_I_factor            0.010
_refine_ls_shift/su_max          <.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b801509k.txt
_cod_data_source_block           C4H6BCrF5N2
_cod_original_cell_volume        924.5(1)
_cod_database_code               7201968
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, y+1/2, -z+1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
? ? ? ? ? ? ? ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cr1 Cr 4 0 0 0 1 2.099(54)
F2 F 4 0.5 0.56667(41) 0.25 1 2.23(14)
F3 F 8 0.07620(26) 0.36056(40) 0.80476(54) 1 6.93(12)
F4 F 8 0.04534(31) 0.78590(38) 0.10480(50) 1 6.93(12)
B5 B 4 0.5 0.2122(14) 0.25 1 6.93(12)
N6 N 8 0.16668 0.0531 0.92445 1 2.67(11)
C7 C 8 0.240054 0.09432154 0.8571623 1 2.67(11)
C8 C 8 0.3394828 0.1489632 0.764615 1 2.67(11)
H8a H 8 0.375569 0.08675798 0.6736919 1 2.67(11)
H8b H 8 0.3216876 0.2278865 0.6987844 1 2.67(11)
H8c H 8 0.389852 0.1699776 0.8574607 1 2.67(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_length_neutron
? ? ? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N6 C7 C8 179(4) 1_555 1_555 1_555
H8a C8 H8b 109.47 1_555 1_555 1_555
H8a C8 H8c 109.47 1_555 1_555 1_555
H8a C8 C7 109.48 1_555 1_555 1_555
H8b C8 H8c 109.47 1_555 1_555 1_555
H8b C8 C7 109.48 1_555 1_555 1_555
H8c C8 C7 109.47 1_555 1_555 1_555
F3 B5 F3 108.5(6) 1_555 1_555 2_556
F3 B5 F4 110(1) 1_555 1_555 1_555
F3 B5 F4 109.0(9) 1_555 1_555 2_556
F3 B5 F4 109.0(9) 2_556 1_555 1_555
F3 B5 F4 110(1) 2_556 1_555 2_556
F4 B5 F4 111.3(6) 1_555 1_555 2_556
C7 N6 Cr1 164(2) 1_555 1_555 1_555
Cr1 F2 Cr1 138(1) 1_555 1_555 2_556
F2 Cr1 F2 180.00 1_555 1_555 3_557
F2 Cr1 N6 87.8(3) 1_555 1_555 1_555
F2 Cr1 N6 92.2(3) 1_555 1_555 3_557
F2 Cr1 N6 92.2(3) 3_557 1_555 1_555
F2 Cr1 N6 87.8(3) 3_557 1_555 3_557
N6 Cr1 N6 179.97 1_555 1_555 3_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C7 N6 1.06(3) 1_555 1_555
C7 C8 1.44(3) 1_555 1_555
C8 H8a 1.0(1) 1_555 1_555
C8 H8b 1.0(1) 1_555 1_555
C8 H8c 1.0(1) 1_555 1_555
C8 C7 1.44(3) 1_555 1_555
H8a C8 1.0(1) 1_555 1_555
H8b C8 1.0(1) 1_555 1_555
H8c C8 1.0(1) 1_555 1_555
B5 F3 1.30(5) 1_555 1_555
B5 F3 1.30(5) 1_555 2_556
B5 F4 1.37(5) 1_555 1_555
B5 F4 1.37(5) 1_555 2_556
N6 C7 1.06(3) 1_555 1_555
N6 Cr1 2.12(2) 1_555 1_555
F2 Cr1 1.94(2) 1_555 1_555
F2 Cr1 1.94(2) 1_555 2_556
F3 B5 1.30(5) 1_555 1_555
F4 B5 1.37(5) 1_555 1_555
Cr1 F2 1.94(2) 1_555 1_555
Cr1 F2 1.94(2) 1_555 3_557
Cr1 N6 2.12(2) 1_555 1_555
Cr1 N6 2.12(2) 1_555 3_557
