#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:37:38 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218207.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_7218207
loop_
_publ_author_name
'Luo, Geng-Geng'
'Fang, Kai'
'Wu, Ji-Huai'
'Dai, Jing-Cao'
'Zhao, Qing-Hua'
_publ_section_title
;
 Noble-metal-free BODIPY-cobaloxime photocatalysts for
 visible-light-driven hydrogen production.
;
_journal_issue                   43
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              23884
_journal_page_last               23894
_journal_paper_doi               10.1039/c4cp03343d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C18 H12 B F2 I2 N3'
_chemical_formula_weight         572.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.771(3)
_cell_length_b                   15.274(3)
_cell_length_c                   7.6839(15)
_cell_measurement_temperature    173(2)
_cell_volume                     1968.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7664
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.6796
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.0034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0522
_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/[σ²(Fo²)+(0.1367P)²+3.1529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                794
_reflns_number_total             975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp03343d2.cif
_cod_data_source_block           B2
_cod_depositor_comments
'Adding full bibliography for 7218206--7218211.cif.'
_cod_original_cell_volume        1968.3(7)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7218207
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
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
C1 C -0.1500(6) 1.0045(5) 0.2500 0.0359(17) Uani 1 2 d S
C2 C -0.1746(6) 1.0990(6) 0.2500 0.050(3) Uani 1 2 d S
H2A H -0.1276 1.1349 0.2500 0.075 Uiso 1 2 d SR
H2B H -0.2057 1.1114 0.1480 0.075 Uiso 0.50 1 d PR
C3 C -0.1989(6) 0.9305(4) 0.2500 0.0356(18) Uani 1 2 d S
C4 C -0.1520(5) 0.8554(5) 0.2500 0.0341(16) Uani 1 2 d S
C5 C -0.1828(5) 0.7629(5) 0.2500 0.046(2) Uani 1 2 d S
H5A H -0.2400 0.7637 0.2500 0.069 Uiso 1 2 d SR
H5B H -0.1640 0.7330 0.1480 0.069 Uiso 0.50 1 d PR
C6 C -0.0726(5) 0.8858(4) 0.2500 0.0299(16) Uani 1 2 d S
C7 C 0.0000 0.8415(6) 0.2500 0.029(2) Uani 1 4 d S
C8 C 0.0000 0.7451(6) 0.2500 0.030(2) Uani 1 4 d S
C9 C 0.0000 0.6993(4) 0.0965(11) 0.0383(18) Uani 1 2 d S
H9A H 0.0000 0.7294 -0.0131 0.046 Uiso 1 2 d SR
C10 C 0.0000 0.6056(5) 0.1043(11) 0.043(2) Uani 1 2 d S
H10A H 0.0000 0.5736 -0.0032 0.052 Uiso 1 2 d SR
N1 N -0.0743(4) 0.9779(4) 0.2500 0.0312(14) Uani 1 2 d S
N2 N 0.0000 0.5613(5) 0.2500 0.041(3) Uani 1 4 d S
B1 B 0.0000 1.0394(8) 0.2500 0.034(3) Uani 1 4 d S
F1 F 0.0000 1.0919(3) 0.1032(6) 0.0421(12) Uani 1 2 d S
I1 I -0.32284(4) 0.93555(5) 0.2500 0.0649(6) Uani 1 2 d S
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'
I I -0.4742 1.8119 '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_1
_geom_angle_site_symmetry_3
N1 C1 C3 108.2(6) . .
N1 C1 C2 123.7(8) . .
C3 C1 C2 128.1(9) . .
C1 C2 H2A 108.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 109.5 . .
C4 C3 C1 109.6(9) . .
C4 C3 I1 126.6(6) . .
C1 C3 I1 123.8(6) . .
C3 C4 C6 105.2(7) . .
C3 C4 C5 125.5(8) . .
C6 C4 C5 129.3(7) . .
C4 C5 H5A 109.4 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C7 C6 N1 120.3(7) . .
C7 C6 C4 131.7(7) . .
N1 C6 C4 108.0(6) . .
C6 C7 C6 121.8(9) 3 .
C6 C7 C8 119.1(5) 3 .
C6 C7 C8 119.1(5) . .
C9 C8 C9 118.6(9) . 10_556
C9 C8 C7 120.7(5) . .
C9 C8 C7 120.7(5) 10_556 .
C8 C9 C10 118.3(7) . .
C8 C9 H9A 120.6 . .
C10 C9 H9A 121.1 . .
N2 C10 C9 123.5(8) . .
N2 C10 H10A 118.2 . .
C9 C10 H10A 118.3 . .
C1 N1 C6 108.9(6) . .
C1 N1 B1 125.3(6) . .
C6 N1 B1 125.8(6) . .
C10 N2 C10 117.7(9) 10_556 .
F1 B1 F1 109.2(10) 10_556 .
F1 B1 N1 110.40(15) 10_556 .
F1 B1 N1 110.40(15) . .
F1 B1 N1 110.40(15) 10_556 3
F1 B1 N1 110.40(15) . 3
N1 B1 N1 106.0(9) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.333(11) .
C1 C3 1.396(12) .
C1 C2 1.501(11) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C3 C4 1.390(11) .
C3 I1 2.080(10) .
C4 C6 1.411(11) .
C4 C5 1.504(10) .
C5 H5A 0.9599 .
C5 H5B 0.9600 .
C6 C7 1.393(9) .
C6 N1 1.407(10) .
C7 C6 1.393(9) 3
C7 C8 1.473(14) .
C8 C9 1.371(9) .
C8 C9 1.371(9) 10_556
C9 C10 1.431(10) .
C9 H9A 0.9600 .
C10 N2 1.308(9) .
C10 H10A 0.9600 .
N1 B1 1.561(10) .
N2 C10 1.308(9) 10_556
B1 F1 1.384(9) 10_556
B1 F1 1.384(9) .
B1 N1 1.561(10) 3
