#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:37:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218211.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_7218211
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            'C26 H32 B Cl Co F2 N7 O4'
_chemical_formula_weight         649.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 104.759(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.1886(10)
_cell_length_b                   13.8873(5)
_cell_length_c                   8.4320(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3644.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20089
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_correction_T_min  0.8427
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0519
_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)+(0.1148P)²+3.4208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                2918
_reflns_number_total             3327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp03343d2.cif
_cod_data_source_block           Co-B3
_cod_depositor_comments
'Adding full bibliography for 7218206--7218211.cif.'
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7218211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
Co1 Co 0.720269(15) 0.5000 1.26765(6) 0.0247(2) Uani 1 2 d S
Cl1 Cl 0.76090(3) 0.5000 1.52640(11) 0.0345(3) Uani 1 2 d S
C1 C 0.74027(10) 0.3102(2) 1.2428(4) 0.0381(7) Uani 1 1 d .
C2 C 0.76347(14) 0.2200(3) 1.2202(5) 0.0581(10) Uani 1 1 d .
H2A H 0.7890 0.2365 1.1827 0.087 Uiso 1 1 calc R
H2B H 0.7444 0.1791 1.1383 0.087 Uiso 1 1 calc R
H2C H 0.7722 0.1854 1.3247 0.087 Uiso 1 1 calc R
C3 C 0.70063(10) 0.3107(2) 1.2980(4) 0.0361(7) Uani 1 1 d .
C4 C 0.67776(13) 0.2221(3) 1.3306(5) 0.0593(10) Uani 1 1 d .
H4A H 0.6522 0.2405 1.3665 0.089 Uiso 1 1 calc R
H4B H 0.6970 0.1840 1.4166 0.089 Uiso 1 1 calc R
H4C H 0.6691 0.1837 1.2300 0.089 Uiso 1 1 calc R
C5 C 0.70347(12) 0.5000 0.9162(5) 0.0299(8) Uani 1 2 d S
H5A H 0.7339 0.5000 0.9399 0.036 Uiso 1 2 calc SR
C6 C 0.68016(14) 0.5000 0.7557(5) 0.0408(10) Uani 1 2 d S
H6A H 0.6944 0.5000 0.6698 0.049 Uiso 1 2 calc SR
C7 C 0.63567(14) 0.5000 0.7198(5) 0.0449(11) Uani 1 2 d S
H7A H 0.6190 0.5000 0.6092 0.054 Uiso 1 2 calc SR
C8 C 0.61602(13) 0.5000 0.8480(5) 0.0341(9) Uani 1 2 d S
C9 C 0.64164(12) 0.5000 1.0081(5) 0.0303(8) Uani 1 2 d S
H9A H 0.6282 0.5000 1.0963 0.036 Uiso 1 2 calc SR
C10 C 0.56847(13) 0.5000 0.8154(5) 0.0376(10) Uani 1 2 d S
C11 C 0.54692(10) 0.4128(3) 0.7979(4) 0.0461(8) Uani 1 1 d .
C12 C 0.56165(13) 0.3171(3) 0.8119(7) 0.0796(14) Uani 1 1 d .
C13 C 0.60707(14) 0.2779(4) 0.8509(10) 0.111(2) Uani 1 1 d .
H13A H 0.6062 0.2074 0.8533 0.167 Uiso 1 1 calc R
H13B H 0.6232 0.3020 0.9581 0.167 Uiso 1 1 calc R
H13C H 0.6211 0.2989 0.7665 0.167 Uiso 1 1 calc R
C14 C 0.52534(15) 0.2591(4) 0.7808(10) 0.120(3) Uani 1 1 d .
H14A H 0.5251 0.1907 0.7802 0.144 Uiso 1 1 calc R
C15 C 0.48906(14) 0.3193(3) 0.7503(8) 0.0904(17) Uani 1 1 d .
C16 C 0.44308(15) 0.2889(4) 0.7111(11) 0.128(3) Uani 1 1 d .
H16A H 0.4246 0.3461 0.6950 0.192 Uiso 1 1 calc R
H16B H 0.4380 0.2506 0.8020 0.192 Uiso 1 1 calc R
H16C H 0.4364 0.2501 0.6107 0.192 Uiso 1 1 calc R
N1 N 0.75372(8) 0.39640(17) 1.2209(3) 0.0332(6) Uani 1 1 d .
N2 N 0.68759(7) 0.39633(16) 1.3186(3) 0.0300(5) Uani 1 1 d .
N3 N 0.68453(10) 0.5000 1.0418(4) 0.0266(7) Uani 1 2 d S
N4 N 0.50181(9) 0.4113(2) 0.7614(4) 0.0521(8) Uani 1 1 d .
O1 O 0.78994(7) 0.41048(17) 1.1723(3) 0.0478(6) Uani 1 1 d .
O2 O 0.65212(7) 0.41101(16) 1.3720(3) 0.0410(5) Uani 1 1 d .
F1 F 0.44714(10) 0.5000 0.5736(4) 0.0711(9) Uani 1 2 d S
F2 F 0.44602(10) 0.5000 0.8379(4) 0.0671(9) Uani 1 2 d S
B1 B 0.47213(16) 0.5000 0.7321(6) 0.0435(12) Uani 1 2 d S
H2 H 0.6515(16) 0.5000 1.375(6) 0.043(13) Uiso 1 2 d S
H1 H 0.790(2) 0.5000 1.161(8) 0.09(2) Uiso 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N2 Co1 N2 98.83(14) 6_565 .
N2 Co1 N1 81.27(11) 6_565 6_565
N2 Co1 N1 178.85(10) . 6_565
N2 Co1 N1 178.85(10) 6_565 .
N2 Co1 N1 81.27(11) . .
N1 Co1 N1 98.61(15) 6_565 .
N2 Co1 N3 89.88(9) 6_565 .
N2 Co1 N3 89.88(9) . .
N1 Co1 N3 91.26(9) 6_565 .
N1 Co1 N3 91.26(9) . .
N2 Co1 Cl1 89.96(7) 6_565 .
N2 Co1 Cl1 89.96(7) . .
N1 Co1 Cl1 88.90(7) 6_565 .
N1 Co1 Cl1 88.90(7) . .
N3 Co1 Cl1 179.75(10) . .
N1 C1 C3 112.9(2) . .
N1 C1 C2 123.9(3) . .
C3 C1 C2 123.2(3) . .
N2 C3 C1 112.8(2) . .
N2 C3 C4 122.9(3) . .
C1 C3 C4 124.3(3) . .
N3 C5 C6 122.1(4) . .
C5 C6 C7 119.4(4) . .
C6 C7 C8 118.7(4) . .
C7 C8 C9 118.8(4) . .
C7 C8 C10 120.7(4) . .
C9 C8 C10 120.5(4) . .
N3 C9 C8 122.1(4) . .
C11 C10 C11 122.0(4) 6_565 .
C11 C10 C8 119.0(2) 6_565 .
C11 C10 C8 119.0(2) . .
C10 C11 C12 132.0(3) . .
C10 C11 N4 119.9(3) . .
C12 C11 N4 108.2(3) . .
C14 C12 C11 106.4(4) . .
C14 C12 C13 123.5(4) . .
C11 C12 C13 130.1(4) . .
C12 C14 C15 108.1(5) . .
N4 C15 C14 109.2(4) . .
N4 C15 C16 123.7(4) . .
C14 C15 C16 127.1(5) . .
C1 N1 O1 121.5(2) . .
C1 N1 Co1 116.2(2) . .
O1 N1 Co1 122.33(18) . .
C3 N2 O2 121.2(2) . .
C3 N2 Co1 116.9(2) . .
O2 N2 Co1 121.87(17) . .
C9 N3 C5 118.8(3) . .
C9 N3 Co1 121.7(3) . .
C5 N3 Co1 119.5(3) . .
C15 N4 C11 108.1(3) . .
C15 N4 B1 125.9(3) . .
C11 N4 B1 125.9(3) . .
F2 B1 F1 109.2(4) . .
F2 B1 N4 110.7(3) . 6_565
F1 B1 N4 110.0(3) . 6_565
F2 B1 N4 110.7(3) . .
F1 B1 N4 110.0(3) . .
N4 B1 N4 106.3(4) 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.896(2) 6_565
Co1 N2 1.896(2) .
Co1 N1 1.898(2) 6_565
Co1 N1 1.898(2) .
Co1 N3 1.958(3) .
Co1 Cl1 2.2398(10) .
C1 N1 1.302(4) .
C1 C3 1.465(5) .
C1 C2 1.495(4) .
C3 N2 1.288(4) .
C3 C4 1.494(5) .
C5 N3 1.350(5) .
C5 C6 1.370(6) .
C6 C7 1.386(6) .
C7 C8 1.385(6) .
C8 C9 1.391(6) .
C8 C10 1.484(6) .
C9 N3 1.337(5) .
C10 C11 1.385(4) 6_565
C10 C11 1.385(4) .
C11 C12 1.405(5) .
C11 N4 1.406(4) .
C12 C14 1.388(6) .
C12 C13 1.516(6) .
C14 C15 1.405(7) .
C15 N4 1.338(5) .
C15 C16 1.493(6) .
N1 O1 1.345(3) .
N2 O2 1.346(3) .
N4 B1 1.540(4) .
F1 B1 1.373(6) .
F2 B1 1.373(6) .
B1 N4 1.540(4) 6_565
