#------------------------------------------------------------------------------
#$Date: 2014-12-21 14:48:04 +0200 (Sun, 21 Dec 2014) $
#$Revision: 128891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/24/4512488.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_4512488
loop_
_publ_author_name
'Haynes, Keith M.'
'Perry, Collin M.'
'Rivas, Marlene'
'Golden, Teresa D.'
'Bazan, Antony'
'Quintana, Maria'
'Nesterov, Vladimir N.'
'Berhe, Seare A.'
'Rodr\'iguez, Juan'
'Estrada, Walter'
'Youngblood, W. Justin'
_publ_section_title
;
 Templated Electrodeposition and Photocatalytic Activity of Cuprous Oxide
 Nanorod Arrays.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              141216111603007
_journal_paper_doi               10.1021/am507244q
_journal_year                    2014
_chemical_formula_moiety         'C12 H14 N2, 2(B F4)'
_chemical_formula_sum            'C12 H14 B2 F8 N2'
_chemical_formula_weight         359.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.446(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6681(8)
_cell_length_b                   8.7484(13)
_cell_length_c                   14.873(2)
_cell_measurement_reflns_used    2293
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.71
_cell_volume                     734.18(18)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5969
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                1321
_reflns_number_total             1628
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    am507244q_si_002.cif
_[local]_cod_data_source_block   p21c
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_cif_authors_sg_Hall '-P 2ybc '
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        734.17(19)
_cod_database_code               4512488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
F1 F 0.58281(19) 0.63200(14) 0.31097(7) 0.0501(3) Uani 1 1 d .
N1 N 0.0341(2) 0.24484(15) 0.42266(9) 0.0305(3) Uani 1 1 d .
C1 C 0.0842(3) 0.22070(19) 0.51179(11) 0.0363(4) Uani 1 1 d .
H1A H -0.0075 0.2706 0.5533 0.044 Uiso 1 1 calc R
B1 B 0.3499(3) 0.6004(2) 0.32419(12) 0.0327(4) Uani 1 1 d .
F2 F 0.2194(2) 0.73492(13) 0.32279(8) 0.0567(4) Uani 1 1 d .
C2 C 0.2645(3) 0.12585(18) 0.54375(10) 0.0354(4) Uani 1 1 d .
H2A H 0.2972 0.1106 0.6069 0.042 Uiso 1 1 calc R
C3 C 0.4007(3) 0.05132(16) 0.48371(9) 0.0276(3) Uani 1 1 d .
F3 F 0.3362(2) 0.52970(14) 0.40652(7) 0.0522(3) Uani 1 1 d .
F4 F 0.2538(2) 0.50687(14) 0.25482(7) 0.0524(3) Uani 1 1 d .
C4 C 0.3426(3) 0.07798(19) 0.39167(10) 0.0330(4) Uani 1 1 d .
H4A H 0.4295 0.0282 0.3486 0.040 Uiso 1 1 calc R
C5 C 0.1617(3) 0.1753(2) 0.36294(10) 0.0345(4) Uani 1 1 d .
H5A H 0.1261 0.1937 0.3002 0.041 Uiso 1 1 calc R
C6 C -0.1580(3) 0.3507(2) 0.38982(12) 0.0398(4) Uani 1 1 d .
H6A H -0.2715 0.2973 0.3470 0.060 Uiso 1 1 calc R
H6B H -0.0909 0.4379 0.3596 0.060 Uiso 1 1 calc R
H6C H -0.2391 0.3873 0.4410 0.060 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0411(6) 0.0667(8) 0.0440(6) -0.0078(5) 0.0123(5) -0.0113(5)
N1 0.0316(7) 0.0298(6) 0.0308(7) -0.0013(5) 0.0063(5) -0.0041(5)
C1 0.0451(10) 0.0360(8) 0.0294(8) -0.0051(6) 0.0111(7) 0.0013(7)
B1 0.0340(10) 0.0369(9) 0.0279(8) -0.0029(7) 0.0072(7) -0.0011(8)
F2 0.0722(9) 0.0492(7) 0.0505(7) 0.0004(5) 0.0157(6) 0.0215(6)
C2 0.0467(10) 0.0363(8) 0.0240(7) -0.0026(6) 0.0077(7) 0.0015(7)
C3 0.0330(8) 0.0254(7) 0.0253(7) -0.0024(6) 0.0073(6) -0.0074(6)
F3 0.0584(8) 0.0632(7) 0.0357(6) 0.0130(5) 0.0093(5) -0.0009(6)
F4 0.0550(7) 0.0608(7) 0.0423(6) -0.0185(5) 0.0089(5) -0.0134(6)
C4 0.0378(9) 0.0373(8) 0.0247(7) -0.0028(6) 0.0081(6) 0.0003(7)
C5 0.0375(9) 0.0417(9) 0.0252(7) -0.0008(7) 0.0071(6) -0.0019(7)
C6 0.0364(9) 0.0417(9) 0.0416(9) 0.0005(7) 0.0047(7) 0.0030(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C5 N1 C1 120.24(15) .
C5 N1 C6 119.47(14) .
C1 N1 C6 120.28(14) .
N1 C1 C2 121.27(15) .
N1 C1 H1A 119.4 .
C2 C1 H1A 119.4 .
F3 B1 F1 110.54(15) .
F3 B1 F4 110.12(15) .
F1 B1 F4 108.98(14) .
F3 B1 F2 108.56(14) .
F1 B1 F2 110.07(15) .
F4 B1 F2 108.54(15) .
C1 C2 C3 120.12(15) .
C1 C2 H2A 119.9 .
C3 C2 H2A 119.9 .
C2 C3 C4 117.12(15) .
C2 C3 C3 121.45(16) 3_656
C4 C3 C3 121.43(16) 3_656
C5 C4 C3 120.61(14) .
C5 C4 H4A 119.7 .
C3 C4 H4A 119.7 .
N1 C5 C4 120.64(15) .
N1 C5 H5A 119.7 .
C4 C5 H5A 119.7 .
N1 C6 H6A 109.5 .
N1 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
N1 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 B1 1.381(2) .
N1 C5 1.343(2) .
N1 C1 1.346(2) .
N1 C6 1.477(2) .
C1 C2 1.366(2) .
C1 H1A 0.9500 .
B1 F3 1.381(2) .
B1 F4 1.387(2) .
B1 F2 1.389(2) .
C2 C3 1.396(2) .
C2 H2A 0.9500 .
C3 C4 1.397(2) .
C3 C3 1.485(3) 3_656
C4 C5 1.370(2) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .