#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/59/2005916.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2005916
loop_
_publ_author_name
'Fenton, D. E.'
'He, Q.-Y.'
'McKee, V.'
_publ_section_title
;
 [6-(2-Pyridylmethyl)-2,6,10-triazaundecane-1,11-diylbis(2-phenolato)(1
 --)]copper(II) Tetrafluoroborate Methanol Acetonitrile Solvate
 (1/1/0.3/0.7)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              207
_journal_page_last               209
_journal_paper_doi               10.1107/S0108270196012978
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Cu (C26 H33 N4 O2)] B F4 , 0.3C H4 O , 0.7C2 H3 N'
_chemical_formula_structural
;
(Cu(C26 H33 N4 O2)(B F4))(C0.3 H1.2 O0.3)(C1.4 H2.1 N0.7)
;
_chemical_formula_sum            'C27.7 H36.3 B Cu F4 N4.7 O2.3'
_chemical_formula_weight         622.26
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7300(10)
_cell_length_b                   27.197(4)
_cell_length_c                   10.127(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     2915.3(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS  (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Siemens P4 4-circle diffractometer'
_diffrn_measurement_method       ω-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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5625
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   '\y scans (SHELXTL/PC; Sheldrick, 1990b)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1295
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.179
_refine_ls_goodness_of_fit_obs   1.216
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.289
_refine_ls_restrained_S_obs      1.216
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_obs          0.0524
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0189P)²+8.00P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1273
_refine_ls_wR_factor_obs         0.1024
_reflns_number_observed          3809
_reflns_number_total             5115
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1108.cif
_cod_data_source_block           qh409
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0189P)^2^+8.00P] 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^)+(0.0189P)^2^+8.00P] 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      'P 21/c'
_cod_original_formula_sum        'C27.70 H36.30 B Cu F4 N4.70 O2.30'
_cod_database_code               2005916
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_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Cu 1 0.16426(5) 0.35841(2) 0.85681(5) 0.01810(14) Uani d . Cu
C1 1 -0.0284(4) 0.3529(2) 1.1691(4) 0.0231(9) Uani d . C
H1A 1 0.0329(4) 0.3683(2) 1.2345(4) 0.028 Uiso calc R H
C2 1 -0.1522(4) 0.3505(2) 1.1899(4) 0.0271(10) Uani d . C
H2 1 -0.1750(4) 0.3634(2) 1.2698(4) 0.032 Uiso calc R H
C3 1 -0.2435(4) 0.3292(2) 1.0939(5) 0.0319(11) Uani d . C
H3A 1 -0.3291(4) 0.3277(2) 1.1070(5) 0.038 Uiso calc R H
C4 1 -0.2082(4) 0.3102(2) 0.9790(5) 0.0305(11) Uani d . C
H4 1 -0.2708(4) 0.2960(2) 0.9127(5) 0.037 Uiso calc R H
C5 1 -0.0836(4) 0.3112(2) 0.9580(4) 0.0230(10) Uani d . C
C6 1 0.0087(4) 0.33331(15) 1.0540(4) 0.0189(9) Uani d . C
O1 1 0.1308(3) 0.33410(11) 1.0379(3) 0.0218(7) Uani d . O
C7 1 -0.0473(4) 0.2888(2) 0.8343(4) 0.0265(10) Uani d . C
H7A 1 0.0188(4) 0.2636(2) 0.8601(4) 0.032 Uiso calc R H
H7B 1 -0.1218(4) 0.2724(2) 0.7819(4) 0.032 Uiso calc R H
N1 1 0.0010(4) 0.32714(13) 0.7502(3) 0.0247(8) Uani d . N
H1 1 -0.0598(4) 0.35175(13) 0.7343(3) 0.030 Uiso calc R H
C8 1 0.0179(5) 0.3065(2) 0.6190(4) 0.0304(11) Uani d . C
H8A 1 -0.0587(5) 0.2877(2) 0.5814(4) 0.036 Uiso calc R H
H8B 1 0.0901(5) 0.2834(2) 0.6325(4) 0.036 Uiso calc R H
C9 1 0.0412(5) 0.3452(2) 0.5201(4) 0.0395(13) Uani d . C
H9A 1 -0.0223(5) 0.3715(2) 0.5206(4) 0.047 Uiso calc R H
H9B 1 0.0269(5) 0.3303(2) 0.4296(4) 0.047 Uiso calc R H
C10 1 0.1712(6) 0.3684(2) 0.5435(5) 0.0435(14) Uani d . C
H10A 1 0.2343(6) 0.3421(2) 0.5397(5) 0.052 Uiso calc R H
H10B 1 0.1767(6) 0.3913(2) 0.4687(5) 0.052 Uiso calc R H
N2 1 0.2078(4) 0.39587(14) 0.6720(4) 0.0320(9) Uani d . N
C11 1 0.3435(5) 0.4102(2) 0.6890(5) 0.0411(13) Uani d . C
H11A 1 0.3611(5) 0.4335(2) 0.7648(5) 0.049 Uiso calc R H
H11B 1 0.3580(5) 0.4279(2) 0.6074(5) 0.049 Uiso calc R H
C12 1 0.4375(5) 0.3679(2) 0.7143(5) 0.0435(14) Uani d . C
H12A 1 0.4187(5) 0.3442(2) 0.6394(5) 0.052 Uiso calc R H
H12B 1 0.5233(5) 0.3811(2) 0.7131(5) 0.052 Uiso calc R H
C13 1 0.4388(4) 0.3402(2) 0.8445(5) 0.0365(12) Uani d . C
H13A 1 0.5098(4) 0.3165(2) 0.8562(5) 0.044 Uiso calc R H
H13B 1 0.4539(4) 0.3638(2) 0.9198(5) 0.044 Uiso calc R H
N3 1 0.3184(3) 0.31289(13) 0.8502(3) 0.0227(8) Uani d . N
H3 1 0.3001(3) 0.29605(13) 0.7694(3) 0.027 Uiso calc R H
C14 1 0.3389(4) 0.2742(2) 0.9558(4) 0.0224(10) Uani d . C
H14A 1 0.2558(4) 0.2624(2) 0.9732(4) 0.027 Uiso calc R H
H14B 1 0.3840(4) 0.2888(2) 1.0397(4) 0.027 Uiso calc R H
C15 1 0.4134(4) 0.2311(2) 0.9186(4) 0.0223(10) Uani d . C
C16 1 0.5351(4) 0.2205(2) 0.9844(5) 0.0290(11) Uani d . C
H16 1 0.5730(4) 0.2414(2) 1.0548(5) 0.035 Uiso calc R H
C17 1 0.6025(4) 0.1800(2) 0.9497(5) 0.0319(11) Uani d . C
H17 1 0.6856(4) 0.1734(2) 0.9948(5) 0.038 Uiso calc R H
C18 1 0.5451(4) 0.1499(2) 0.8480(5) 0.0314(11) Uani d . C
H18 1 0.5896(4) 0.1221(2) 0.8236(5) 0.038 Uiso calc R H
C19 1 0.4244(4) 0.1592(2) 0.7802(4) 0.0266(10) Uani d . C
H19 1 0.3867(4) 0.1379(2) 0.7106(4) 0.032 Uiso calc R H
C20 1 0.3592(4) 0.1998(2) 0.8152(4) 0.0210(9) Uani d . C
O2 1 0.2406(3) 0.21228(11) 0.7531(3) 0.0256(7) Uani d . O
H2A 1 0.2089 0.1975 0.6827 0.031 Uiso d . H
C21 1 0.1327(5) 0.4418(2) 0.6695(4) 0.0341(12) Uani d . C
H21A 1 0.0426(5) 0.4346(2) 0.6365(4) 0.041 Uiso calc R H
H21B 1 0.1621(5) 0.4657(2) 0.6075(4) 0.041 Uiso calc R H
C22 1 0.1467(4) 0.4637(2) 0.8074(4) 0.0290(11) Uani d . C
C23 1 0.1499(5) 0.5143(2) 0.8311(5) 0.0358(12) Uani d . C
H23 1 0.1448(5) 0.5369(2) 0.7589(5) 0.043 Uiso calc R H
C24 1 0.1605(5) 0.5309(2) 0.9615(5) 0.0372(12) Uani d . C
H24 1 0.1628(5) 0.5652(2) 0.9794(5) 0.045 Uiso calc R H
C25 1 0.1678(5) 0.4979(2) 1.0655(5) 0.0319(11) Uani d . C
H25 1 0.1745(5) 0.5089(2) 1.1554(5) 0.038 Uiso calc R H
C26 1 0.1650(4) 0.4481(2) 1.0348(4) 0.0289(11) Uani d . C
H26 1 0.1700(4) 0.4250(2) 1.1058(4) 0.035 Uiso calc R H
N4 1 0.1554(3) 0.43132(13) 0.9087(3) 0.0240(8) Uani d . N
B1 1 0.2363(6) 0.5569(2) 0.4243(6) 0.0372(14) Uani d . B
F11 1 0.2082(3) 0.57212(12) 0.5462(3) 0.0555(9) Uani d . F
F12 1 0.3647(3) 0.55667(14) 0.4285(4) 0.0676(10) Uani d . F
F13 1 0.1873(4) 0.51090(12) 0.3943(3) 0.0639(10) Uani d . F
F14 1 0.1836(3) 0.58979(12) 0.3248(3) 0.0601(10) Uani d . F
O1S 0.30 0.4949(9) 0.4955(4) 0.9283(9) 0.025(2) Uiso d P O
N1S 0.70 0.5121(11) 0.5656(4) 0.9400(11) 0.108(5) Uani d P N
C2S 1 0.5076(7) 0.5425(3) 0.8680(9) 0.072(2) Uani d . C
C3S 0.70 0.5220(10) 0.5240(3) 0.7175(12) 0.088(4) Uani d P C
H3S1 0.70 0.4398(18) 0.5260(27) 0.6590(23) 0.132 Uiso calc PR H
H3S2 0.70 0.5520(70) 0.4899(10) 0.7214(16) 0.132 Uiso calc PR H
H3S3 0.70 0.5828(56) 0.5450(18) 0.6819(33) 0.132 Uiso calc PR H
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'
Cu Cu 0.3201 1.2651 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu N4 . 93.46(13) y
O1 Cu N3 . 95.44(12) y
N4 Cu N3 . 130.81(14) y
O1 Cu N1 . 94.38(13) y
N4 Cu N1 . 117.11(14) y
N3 Cu N1 . 110.28(14) y
O1 Cu N2 . 171.60(13) y
N4 Cu N2 . 78.49(14) y
N3 Cu N2 . 88.17(14) y
N1 Cu N2 . 91.46(15) y
C2 C1 C6 . 121.4(4) ?
C1 C2 C3 . 120.0(4) ?
C4 C3 C2 . 119.1(4) ?
C3 C4 C5 . 121.7(4) ?
C4 C5 C6 . 119.4(4) ?
C4 C5 C7 . 120.5(4) ?
C6 C5 C7 . 120.2(4) ?
O1 C6 C1 . 120.7(4) ?
O1 C6 C5 . 120.8(4) ?
C1 C6 C5 . 118.4(4) ?
C6 O1 Cu . 115.7(2) ?
N1 C7 C5 . 110.7(3) ?
C8 N1 C7 . 110.6(3) ?
C8 N1 Cu . 113.8(3) ?
C7 N1 Cu . 109.3(3) ?
N1 C8 C9 . 113.1(4) ?
C8 C9 C10 . 115.9(4) ?
N2 C10 C9 . 116.6(4) ?
C21 N2 C11 . 107.3(4) ?
C21 N2 C10 . 110.0(4) ?
C11 N2 C10 . 110.1(4) ?
C21 N2 Cu . 102.1(3) ?
C11 N2 Cu . 110.8(3) ?
C10 N2 Cu . 115.9(3) ?
N2 C11 C12 . 115.4(4) ?
C13 C12 C11 . 115.6(4) ?
N3 C13 C12 . 113.2(4) ?
C14 N3 C13 . 110.5(3) ?
C14 N3 Cu . 115.0(2) ?
C13 N3 Cu . 113.7(3) ?
N3 C14 C15 . 113.2(3) ?
C16 C15 C20 . 118.3(4) ?
C16 C15 C14 . 122.4(4) ?
C20 C15 C14 . 119.3(4) ?
C17 C16 C15 . 121.7(4) ?
C18 C17 C16 . 118.1(4) ?
C17 C18 C19 . 121.9(4) ?
C20 C19 C18 . 119.2(4) ?
O2 C20 C19 . 123.5(4) ?
O2 C20 C15 . 115.8(4) ?
C19 C20 C15 . 120.7(4) ?
N2 C21 C22 . 110.2(4) ?
N4 C22 C23 . 121.2(4) ?
N4 C22 C21 . 115.7(4) ?
C23 C22 C21 . 123.1(4) ?
C24 C23 C22 . 118.9(4) ?
C25 C24 C23 . 120.2(5) ?
C24 C25 C26 . 117.9(5) ?
N4 C26 C25 . 122.6(4) ?
C26 N4 C22 . 119.1(4) ?
C26 N4 Cu . 124.8(3) ?
C22 N4 Cu . 115.9(3) ?
F12 B1 F13 . 110.3(5) ?
F12 B1 F11 . 109.8(5) ?
F13 B1 F11 . 109.8(5) ?
F12 B1 F14 . 108.2(5) ?
F13 B1 F14 . 109.2(5) ?
F11 B1 F14 . 109.4(5) ?
C2S O1S O1S 3_667 106.1(10) ?
N1S C2S O1S . 104.9(12) ?
N1S C2S C3S . 155.5(12) ?
O1S C2S C3S . 98.8(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O1 . 2.036(3) y
Cu N1 . 2.082(4) y
Cu N2 . 2.246(4) y
Cu N3 . 2.075(3) y
Cu N4 . 2.058(4) y
C1 C2 . 1.380(6) ?
C1 C6 . 1.398(6) ?
C2 C3 . 1.389(6) ?
C3 C4 . 1.381(6) ?
C4 C5 . 1.389(6) ?
C5 C6 . 1.403(6) ?
C5 C7 . 1.501(6) ?
C6 O1 . 1.347(5) ?
C7 N1 . 1.492(5) ?
N1 C8 . 1.481(5) ?
C8 C9 . 1.501(6) ?
C9 C10 . 1.514(7) ?
C10 N2 . 1.496(6) ?
N2 C21 . 1.485(6) ?
N2 C11 . 1.490(6) ?
C11 C12 . 1.526(7) ?
C12 C13 . 1.517(7) ?
C13 N3 . 1.499(6) ?
N3 C14 . 1.491(5) ?
C14 C15 . 1.502(6) ?
C15 C16 . 1.395(6) ?
C15 C20 . 1.399(6) ?
C16 C17 . 1.393(6) ?
C17 C18 . 1.379(7) ?
C18 C19 . 1.386(6) ?
C19 C20 . 1.385(6) ?
C20 O2 . 1.367(5) ?
C21 C22 . 1.503(6) ?
C22 N4 . 1.344(5) ?
C22 C23 . 1.395(6) ?
C23 C24 . 1.383(7) ?
C24 C25 . 1.375(7) ?
C25 C26 . 1.389(6) ?
C26 N4 . 1.344(5) ?
B1 F12 . 1.372(7) ?
B1 F13 . 1.372(7) ?
B1 F11 . 1.381(6) ?
B1 F14 . 1.395(7) ?
O1S C2S . 1.433(12) ?
O1S O1S 3_667 1.46(2) ?
N1S C2S . 0.958(10) ?
C2S C3S . 1.636(13) ?
