#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:40:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179983 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/77/7027736.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027736
loop_
_publ_author_name
'Hemmert, Catherine'
'Renz, Michael'
'Gornitzka, Heinz'
'Meunier, Bernard'
_publ_section_title
;
 Synthesis, characterization and crystal structures of copper(II)
 complexes containing multidentate polypyridine ligands †
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3989
_journal_paper_doi               10.1039/a906118e
_journal_year                    1999
_chemical_formula_sum            'C24 H22 B2 Cu F8 N6'
_chemical_formula_weight         631.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.0090(10)
_cell_length_b                   15.807(2)
_cell_length_c                   22.516(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      1.9
_cell_volume                     5269.4(9)
_computing_cell_refinement       STOE-IPDS
_computing_data_collection       STOE-IPDS
_computing_data_reduction        STOE-IPDS
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       phi-rotation
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16999
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.8701
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0698P)²+1.0074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3382
_reflns_number_total             4140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906118esup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+1.0074P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+1.0074P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55653(2) 0.27130(2) 0.565493(15) 0.02596(14) Uani 1 d . . .
N1 N 0.43219(16) 0.29571(15) 0.52039(10) 0.0260(5) Uani 1 d . . .
N2 N 0.48028(17) 0.20884(15) 0.63643(11) 0.0296(5) Uani 1 d . . .
N3 N 0.67940(16) 0.29124(15) 0.61190(10) 0.0268(5) Uani 1 d . . .
N4 N 0.61071(18) 0.46746(16) 0.75747(11) 0.0343(6) Uani 1 d . . .
N5 N 0.52531(16) 0.37117(16) 0.61304(11) 0.0241(5) Uani 1 d . . .
H5N H 0.524(2) 0.412(2) 0.5944(15) 0.027(9) Uiso 1 d . . .
C1 C 0.3978(2) 0.27840(19) 0.46284(13) 0.0329(7) Uani 1 d . . .
H1 H 0.4332 0.2475 0.4390 0.040 Uiso 1 calc R . .
C2 C 0.3124(2) 0.3044(2) 0.43747(14) 0.0355(7) Uani 1 d . . .
H2 H 0.2891 0.2915 0.3967 0.043 Uiso 1 calc R . .
C3 C 0.2613(2) 0.34932(19) 0.47208(14) 0.0366(7) Uani 1 d . . .
H3 H 0.2023 0.3676 0.4552 0.044 Uiso 1 calc R . .
C4 C 0.2960(2) 0.36779(18) 0.53137(14) 0.0310(7) Uani 1 d . . .
H4 H 0.2615 0.3985 0.5559 0.037 Uiso 1 calc R . .
C5 C 0.38230(19) 0.34030(17) 0.55398(12) 0.0256(6) Uani 1 d . . .
C6 C 0.42991(18) 0.35277(17) 0.61835(12) 0.0250(6) Uani 1 d . . .
H6 H 0.4023 0.3999 0.6388 0.030 Uiso 1 calc R . .
C7 C 0.42496(19) 0.26897(18) 0.65096(12) 0.0266(6) Uani 1 d . . .
C8 C 0.3629(2) 0.2540(2) 0.68922(13) 0.0370(7) Uani 1 d . . .
H8 H 0.3254 0.2981 0.6999 0.044 Uiso 1 calc R . .
C9 C 0.3574(2) 0.1726(3) 0.71140(15) 0.0489(10) Uani 1 d . . .
H9 H 0.3153 0.1599 0.7373 0.059 Uiso 1 calc R . .
C10 C 0.4127(3) 0.1109(2) 0.69582(16) 0.0497(9) Uani 1 d . . .
H10 H 0.4090 0.0549 0.7104 0.060 Uiso 1 calc R . .
C11 C 0.4743(2) 0.1309(2) 0.65859(14) 0.0396(8) Uani 1 d . . .
H11 H 0.5135 0.0880 0.6484 0.048 Uiso 1 calc R . .
C12 C 0.7568(2) 0.26016(19) 0.59840(14) 0.0324(7) Uani 1 d . . .
H12 H 0.7540 0.2195 0.5671 0.039 Uiso 1 calc R . .
C13 C 0.8404(2) 0.2851(2) 0.62832(14) 0.0362(7) Uani 1 d . . .
H13 H 0.8942 0.2634 0.6171 0.043 Uiso 1 calc R . .
C14 C 0.8439(2) 0.3425(2) 0.67516(14) 0.0364(7) Uani 1 d . . .
H14 H 0.9004 0.3598 0.6972 0.044 Uiso 1 calc R . .
C15 C 0.7641(2) 0.37445(19) 0.68942(13) 0.0325(7) Uani 1 d . . .
H15 H 0.7653 0.4137 0.7215 0.039 Uiso 1 calc R . .
C16 C 0.68265(19) 0.34866(17) 0.65651(12) 0.0259(6) Uani 1 d . . .
C17 C 0.59135(18) 0.37997(17) 0.66925(12) 0.0244(6) Uani 1 d . . .
H17 H 0.5720 0.3406 0.6995 0.029 Uiso 1 calc R . .
C18 C 0.59853(18) 0.46769(17) 0.69714(12) 0.0248(6) Uani 1 d . . .
C19 C 0.5971(2) 0.54091(19) 0.66345(14) 0.0335(7) Uani 1 d . . .
H19 H 0.5902 0.5385 0.6208 0.040 Uiso 1 calc R . .
C20 C 0.6058(2) 0.6179(2) 0.69314(16) 0.0414(8) Uani 1 d . . .
H20 H 0.6029 0.6695 0.6713 0.050 Uiso 1 calc R . .
C21 C 0.6187(3) 0.6179(2) 0.75488(16) 0.0467(9) Uani 1 d . . .
H21 H 0.6256 0.6698 0.7764 0.056 Uiso 1 calc R . .
C22 C 0.6217(3) 0.5427(2) 0.78527(15) 0.0452(9) Uani 1 d . . .
H22 H 0.6320 0.5438 0.8280 0.054 Uiso 1 calc R . .
N6 N 0.58161(17) 0.16814(16) 0.52167(11) 0.0338(6) Uani 1 d . . .
C23 C 0.5959(2) 0.1075(2) 0.49822(14) 0.0348(7) Uani 1 d . . .
C24 C 0.6139(3) 0.0301(2) 0.46772(18) 0.0496(9) Uani 1 d . . .
H24A H 0.5662 0.0210 0.4330 0.074 Uiso 1 calc R . .
H24B H 0.6153 -0.0177 0.4956 0.074 Uiso 1 calc R . .
H24C H 0.6724 0.0347 0.4540 0.074 Uiso 1 calc R . .
B1 B 0.6292(2) 0.4259(2) 0.47485(15) 0.0308(7) Uani 1 d D . .
F1 F 0.60306(13) 0.34142(11) 0.47424(9) 0.0446(5) Uani 1 d D . .
F2 F 0.64705(17) 0.45459(14) 0.53344(9) 0.0592(6) Uani 1 d D . .
F3 F 0.56249(17) 0.47354(15) 0.44225(13) 0.0741(7) Uani 1 d D . .
F4 F 0.70519(15) 0.43308(14) 0.44838(12) 0.0640(6) Uani 1 d D . .
B2 B 0.3918(3) 0.0956(3) 0.34978(17) 0.0419(8) Uani 1 d DU . .
F5 F 0.4025(8) 0.0564(8) 0.4046(4) 0.107(3) Uani 0.639(11) d PDU A 1
F6 F 0.3984(6) 0.0431(7) 0.3038(4) 0.088(3) Uani 0.639(11) d PDU A 1
F7 F 0.3135(5) 0.1370(6) 0.3411(4) 0.096(2) Uani 0.639(11) d PDU A 1
F8 F 0.4568(6) 0.1583(5) 0.3548(4) 0.113(3) Uani 0.639(11) d PDU A 1
F5' F 0.3009(6) 0.0890(11) 0.3424(7) 0.097(3) Uani 0.361(11) d PDU A 2
F6' F 0.4307(12) 0.0468(11) 0.3129(7) 0.091(4) Uani 0.361(11) d PDU A 2
F7' F 0.4019(12) 0.1775(5) 0.3350(5) 0.097(3) Uani 0.361(11) d PDU A 2
F8' F 0.4297(14) 0.0771(14) 0.4063(7) 0.107(4) Uani 0.361(11) d PDU A 2
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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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
N6 Cu1 N3 99.03(10)
N6 Cu1 N5 175.95(10)
N3 Cu1 N5 82.68(10)
N6 Cu1 N1 98.25(10)
N3 Cu1 N1 159.79(10)
N5 Cu1 N1 80.78(9)
N6 Cu1 N2 98.51(10)
N3 Cu1 N2 102.95(9)
N5 Cu1 N2 77.50(9)
N1 Cu1 N2 84.72(9)
C1 N1 C5 119.2(3)
C1 N1 Cu1 128.8(2)
C5 N1 Cu1 111.85(18)
C11 N2 C7 118.7(3)
C11 N2 Cu1 135.7(2)
C7 N2 Cu1 105.11(18)
C12 N3 C16 119.2(3)
C12 N3 Cu1 125.8(2)
C16 N3 Cu1 114.51(18)
C18 N4 C22 117.1(3)
C17 N5 C6 118.0(2)
C17 N5 Cu1 110.36(17)
C6 N5 Cu1 101.63(16)
N1 C1 C2 121.6(3)
C3 C2 C1 119.1(3)
C2 C3 C4 120.0(3)
C3 C4 C5 118.1(3)
N1 C5 C4 122.1(3)
N1 C5 C6 112.7(2)
C4 C5 C6 125.2(3)
N5 C6 C5 104.9(2)
N5 C6 C7 109.5(2)
C5 C6 C7 107.1(2)
N2 C7 C8 122.5(3)
N2 C7 C6 114.8(2)
C8 C7 C6 122.5(3)
C9 C8 C7 117.8(3)
C10 C9 C8 119.7(3)
C9 C10 C11 119.3(3)
N2 C11 C10 122.0(3)
N3 C12 C13 122.4(3)
C12 C13 C14 118.5(3)
C15 C14 C13 119.2(3)
C16 C15 C14 119.4(3)
N3 C16 C15 121.2(3)
N3 C16 C17 115.7(2)
C15 C16 C17 123.0(3)
N5 C17 C18 115.6(2)
N5 C17 C16 107.7(2)
C18 C17 C16 111.6(2)
N4 C18 C19 123.1(3)
N4 C18 C17 113.9(2)
C19 C18 C17 123.0(2)
C18 C19 C20 118.6(3)
C21 C20 C19 118.4(3)
C22 C21 C20 119.6(3)
N4 C22 C21 123.1(3)
C23 N6 Cu1 177.7(3)
N6 C23 C24 179.5(4)
F3 B1 F4 108.0(3)
F3 B1 F2 110.1(3)
F4 B1 F2 110.1(3)
F3 B1 F1 110.0(3)
F4 B1 F1 109.1(3)
F2 B1 F1 109.5(3)
F7 B2 F6' 131.1(9)
F7 B2 F8' 118.4(12)
F6' B2 F8' 107.6(13)
F7 B2 F6 111.4(5)
F6' B2 F6 21.4(10)
F8' B2 F6 121.6(12)
F7 B2 F7' 68.0(6)
F6' B2 F7' 108.8(10)
F8' B2 F7' 113.3(10)
F6 B2 F7' 112.1(8)
F7 B2 F5' 34.0(6)
F6' B2 F5' 114.5(10)
F8' B2 F5' 111.3(11)
F6 B2 F5' 93.3(8)
F7' B2 F5' 101.3(8)
F7 B2 F5 109.1(7)
F6' B2 F5 107.5(11)
F8' B2 F5 22.2(10)
F6 B2 F5 113.7(8)
F7' B2 F5 131.0(8)
F5' B2 F5 92.4(8)
F7 B2 F8 104.7(5)
F6' B2 F8 95.2(9)
F8' B2 F8 83.9(9)
F6 B2 F8 111.5(6)
F7' B2 F8 39.4(5)
F5' B2 F8 138.7(7)
F5 B2 F8 105.9(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1 N6 1.974(3)
Cu1 N3 1.990(2)
Cu1 N5 2.006(2)
Cu1 N1 2.010(2)
Cu1 N2 2.332(2)
N1 C1 1.342(4)
N1 C5 1.348(4)
N2 C11 1.337(4)
N2 C7 1.338(4)
N3 C12 1.341(4)
N3 C16 1.349(4)
N4 C18 1.341(4)
N4 C22 1.341(4)
N5 C17 1.480(4)
N5 C6 1.485(4)
C1 C2 1.377(5)
C2 C3 1.377(5)
C3 C4 1.382(5)
C4 C5 1.382(4)
C5 C6 1.520(4)
C6 C7 1.522(4)
C7 C8 1.389(4)
C8 C9 1.388(5)
C9 C10 1.363(6)
C10 C11 1.382(5)
C12 C13 1.381(5)
C13 C14 1.386(5)
C14 C15 1.385(4)
C15 C16 1.383(4)
C16 C17 1.528(4)
C17 C18 1.519(4)
C18 C19 1.382(4)
C19 C20 1.384(4)
C20 C21 1.372(5)
C21 C22 1.369(5)
N6 C23 1.132(4)
C23 C24 1.450(4)
B1 F3 1.366(4)
B1 F4 1.375(4)
B1 F2 1.379(4)
B1 F1 1.392(4)
B2 F7 1.330(7)
B2 F6' 1.336(11)
B2 F8' 1.338(12)
B2 F6 1.342(7)
B2 F7' 1.351(9)
B2 F5' 1.351(9)
B2 F5 1.366(8)
B2 F8 1.382(6)
