#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/22/2212279.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_2212279
loop_
_publ_author_name
'Cui, Jian-Zhong'
'Yi, Yu-Juan'
'Zhang, Hong'
'Gao, Hong-Ling'
'Wang, Hai-Tao'
_publ_section_title
;
 Formatobis(phenanthroline-κ²N,N')copper(II)
 tetrafluoroborate
;
_journal_coeditor_code           LH2275
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m587
_journal_page_last               m588
_journal_paper_doi               10.1107/S1600536807002875
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C H O2) (C12 H8 N2)2] B F4'
_chemical_formula_moiety         'C25 H17 Cu N4 O2, B F4'
_chemical_formula_sum            'C25 H17 B Cu F4 N4 O2'
_chemical_formula_weight         555.78
_chemical_name_systematic
;
Formatobis(phenanthroline-κ²N,N')copper(II) tetrafluoroborate
;
_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                 110.647(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.790(8)
_cell_length_b                   11.499(5)
_cell_length_c                   12.524(6)
_cell_measurement_reflns_used    1960
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.50
_cell_volume                     2262.7(18)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'φ and ω'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6279
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.8524
_exptl_absorpt_correction_T_min  0.7782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0382
_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)+(0.0498P)²+0.9129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                1655
_reflns_number_total             2314
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2275.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        2262.6(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212279
_cod_database_fobs_code          2212279
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.5000 0.24021(4) 0.2500 0.04214(19) Uani d S 1
N N1 0.59011(13) 0.33894(18) 0.37927(19) 0.0400(5) Uani d . 1
N N2 0.59379(14) 0.23907(19) 0.18813(19) 0.0415(5) Uani d . 1
C C1 0.58666(19) 0.3896(2) 0.4720(3) 0.0481(7) Uani d . 1
H H1 0.5351 0.3902 0.4840 0.058 Uiso calc R 1
C C2 0.6576(2) 0.4427(3) 0.5533(3) 0.0556(8) Uani d . 1
H H2 0.6526 0.4785 0.6172 0.067 Uiso calc R 1
C C3 0.7336(2) 0.4410(3) 0.5374(3) 0.0532(8) Uani d . 1
H H3 0.7812 0.4746 0.5914 0.064 Uiso calc R 1
C C4 0.74058(17) 0.3889(2) 0.4401(3) 0.0435(7) Uani d . 1
C C5 0.81722(18) 0.3807(3) 0.4149(3) 0.0548(8) Uani d . 1
H H5 0.8670 0.4127 0.4658 0.066 Uiso calc R 1
C C6 0.81945(18) 0.3283(3) 0.3203(3) 0.0568(8) Uani d . 1
H H6 0.8707 0.3242 0.3074 0.068 Uiso calc R 1
C C7 0.74405(17) 0.2782(2) 0.2383(3) 0.0441(7) Uani d . 1
C C8 0.7416(2) 0.2204(3) 0.1384(3) 0.0538(8) Uani d . 1
H H8 0.7912 0.2109 0.1224 0.065 Uiso calc R 1
C C9 0.6663(2) 0.1783(3) 0.0651(3) 0.0557(8) Uani d . 1
H H9 0.6637 0.1429 -0.0028 0.067 Uiso calc R 1
C C10 0.59336(19) 0.1888(3) 0.0929(3) 0.0514(7) Uani d . 1
H H10 0.5423 0.1594 0.0425 0.062 Uiso calc R 1
C C11 0.66787(16) 0.2852(2) 0.2607(2) 0.0374(6) Uani d . 1
C C12 0.66591(16) 0.3399(2) 0.3622(2) 0.0371(6) Uani d . 1
C C13 0.5000 0.0030(4) 0.2500 0.0569(12) Uani d SD 1
H H13A 0.5115 -0.0771 0.2717 0.068 Uiso d PR 0.50
O O1 0.5383(4) 0.0799(4) 0.3190(5) 0.0556(15) Uani d PD 0.50
O O2 0.4474(5) 0.0259(6) 0.1537(5) 0.084(2) Uani d PD 0.50
B B1 0.5000 0.3660(5) 0.7500 0.0534(13) Uani d S 1
F F1 0.55923(15) 0.4341(2) 0.7302(2) 0.1086(9) Uani d U 1
F F2 0.53704(19) 0.2964(3) 0.8407(2) 0.1328(11) Uani d U 1
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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cu1 N2 2_655 . 179.25(13) y
N2 Cu1 O1 2_655 2_655 89.1(2) ?
N2 Cu1 O1 . 2_655 90.2(2) y
N2 Cu1 O1 2_655 . 90.2(2) ?
N2 Cu1 O1 . . 89.1(2) y
O1 Cu1 O1 2_655 . 50.8(3) ?
N2 Cu1 N1 2_655 2_655 81.40(9) ?
N2 Cu1 N1 . 2_655 99.01(9) y
O1 Cu1 N1 2_655 2_655 97.32(17) ?
O1 Cu1 N1 . 2_655 147.40(17) y
N2 Cu1 N1 2_655 . 99.01(9) ?
N2 Cu1 N1 . . 81.40(9) y
O1 Cu1 N1 2_655 . 147.39(17) ?
O1 Cu1 N1 . . 97.32(17) y
N1 Cu1 N1 2_655 . 115.05(12) y
C1 N1 C12 . . 117.9(2) ?
C1 N1 Cu1 . . 132.04(19) ?
C12 N1 Cu1 . . 109.86(18) ?
C10 N2 C11 . . 119.0(2) ?
C10 N2 Cu1 . . 127.0(2) ?
C11 N2 Cu1 . . 113.60(18) ?
N1 C1 C2 . . 122.8(3) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C3 C2 C1 . . 119.1(3) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 120.3(3) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C3 C4 C12 . . 116.6(3) ?
C3 C4 C5 . . 125.3(3) ?
C12 C4 C5 . . 118.1(3) ?
C6 C5 C4 . . 122.1(3) ?
C6 C5 H5 . . 119.0 ?
C4 C5 H5 . . 119.0 ?
C5 C6 C7 . . 121.2(3) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C8 C7 C11 . . 117.5(3) ?
C8 C7 C6 . . 124.5(3) ?
C11 C7 C6 . . 117.9(3) ?
C9 C8 C7 . . 119.8(3) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 C10 . . 119.3(3) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
N2 C10 C9 . . 122.5(3) ?
N2 C10 H10 . . 118.7 ?
C9 C10 H10 . . 118.7 ?
N2 C11 C7 . . 121.7(3) ?
N2 C11 C12 . . 117.5(2) ?
C7 C11 C12 . . 120.7(2) ?
N1 C12 C4 . . 123.2(3) ?
N1 C12 C11 . . 116.9(2) ?
C4 C12 C11 . . 119.9(2) ?
O1 C13 O1 2_655 . 89.4(6) ?
O1 C13 O2 . . 122.5(6) ?
O1 C13 O2 2_655 2_655 122.5(6) ?
O2 C13 O2 . 2_655 155.6(8) ?
O1 C13 H13A 2_655 . 151.8 ?
O1 C13 H13A . . 118.8 ?
O2 C13 H13A . . 118.7 ?
O2 C13 H13A 2_655 . 85.7 ?
O2 O1 C13 2_655 . 73.6(8) ?
O2 O1 O1 2_655 2_655 118.8(8) ?
C13 O1 O1 . 2_655 45.3(3) ?
O2 O1 Cu1 2_655 . 176.4(11) ?
C13 O1 Cu1 . . 109.9(4) ?
O1 O1 Cu1 2_655 . 64.58(16) ?
O1 O2 C13 2_655 . 73.3(8) ?
F2 B1 F2 . 2_656 107.2(5) ?
F2 B1 F1 . 2_656 109.81(19) ?
F2 B1 F1 2_656 2_656 110.27(19) ?
F2 B1 F1 . . 110.27(19) ?
F2 B1 F1 2_656 . 109.82(19) ?
F1 B1 F1 2_656 . 109.4(4) ?
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
Cu1 N2 2_655 1.985(2) ?
Cu1 N2 . 1.985(2) y
Cu1 O1 2_655 2.041(5) ?
Cu1 O1 . 2.041(5) y
Cu1 N1 2_655 2.115(2) ?
Cu1 N1 . 2.115(2) y
N1 C1 . 1.318(3) ?
N1 C12 . 1.363(3) ?
N2 C10 . 1.323(4) ?
N2 C11 . 1.363(3) ?
C1 C2 . 1.404(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.360(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.398(4) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.407(4) ?
C4 C5 . 1.432(4) ?
C5 C6 . 1.342(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.439(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.404(5) ?
C7 C11 . 1.405(4) ?
C8 C9 . 1.363(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.391(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.429(4) ?
C13 O1 2_655 1.245(6) ?
C13 O1 . 1.245(6) ?
C13 O2 . 1.247(6) ?
C13 O2 2_655 1.247(6) ?
C13 H13A . 0.9600 ?
O1 O2 2_655 0.710(6) ?
O1 O1 2_655 1.752(11) ?
O2 O1 2_655 0.710(6) ?
B1 F2 . 1.349(4) ?
B1 F2 2_656 1.349(4) ?
B1 F1 2_656 1.355(4) ?
B1 F1 . 1.355(4) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N2 Cu1 N1 C1 2_655 . -2.2(3)
N2 Cu1 N1 C1 . . 178.4(3)
O1 Cu1 N1 C1 2_655 . -104.9(4)
O1 Cu1 N1 C1 . . -93.6(3)
N1 Cu1 N1 C1 2_655 . 82.5(2)
N2 Cu1 N1 C12 2_655 . 172.62(16)
N2 Cu1 N1 C12 . . -6.74(17)
O1 Cu1 N1 C12 2_655 . 70.0(4)
O1 Cu1 N1 C12 . . 81.3(3)
N1 Cu1 N1 C12 2_655 . -102.71(17)
O1 Cu1 N2 C10 2_655 . 31.8(3)
O1 Cu1 N2 C10 . . 82.6(3)
N1 Cu1 N2 C10 2_655 . -65.7(3)
N1 Cu1 N2 C10 . . -179.9(3)
O1 Cu1 N2 C11 2_655 . -140.8(2)
O1 Cu1 N2 C11 . . -89.9(2)
N1 Cu1 N2 C11 2_655 . 121.80(18)
N1 Cu1 N2 C11 . . 7.62(17)
C12 N1 C1 C2 . . -0.7(4)
Cu1 N1 C1 C2 . . 173.8(2)
N1 C1 C2 C3 . . -0.9(4)
C1 C2 C3 C4 . . 1.2(4)
C2 C3 C4 C12 . . 0.0(4)
C2 C3 C4 C5 . . -179.2(3)
C3 C4 C5 C6 . . 179.3(3)
C12 C4 C5 C6 . . 0.1(4)
C4 C5 C6 C7 . . 0.6(5)
C5 C6 C7 C8 . . -178.9(3)
C5 C6 C7 C11 . . -0.4(4)
C11 C7 C8 C9 . . 2.9(4)
C6 C7 C8 C9 . . -178.6(3)
C7 C8 C9 C10 . . -2.8(5)
C11 N2 C10 C9 . . 1.8(4)
Cu1 N2 C10 C9 . . -170.4(2)
C8 C9 C10 N2 . . 0.4(5)
C10 N2 C11 C7 . . -1.6(4)
Cu1 N2 C11 C7 . . 171.6(2)
C10 N2 C11 C12 . . 179.4(2)
Cu1 N2 C11 C12 . . -7.4(3)
C8 C7 C11 N2 . . -0.7(4)
C6 C7 C11 N2 . . -179.3(2)
C8 C7 C11 C12 . . 178.2(2)
C6 C7 C11 C12 . . -0.4(4)
C1 N1 C12 C4 . . 2.0(4)
Cu1 N1 C12 C4 . . -173.68(19)
C1 N1 C12 C11 . . -179.5(2)
Cu1 N1 C12 C11 . . 4.8(3)
C3 C4 C12 N1 . . -1.6(4)
C5 C4 C12 N1 . . 177.7(2)
C3 C4 C12 C11 . . 179.9(2)
C5 C4 C12 C11 . . -0.8(4)
N2 C11 C12 N1 . . 1.4(3)
C7 C11 C12 N1 . . -177.6(2)
N2 C11 C12 C4 . . 180.0(2)
C7 C11 C12 C4 . . 1.0(4)
O1 C13 O1 O2 2_655 2_655 178.9(15)
O2 C13 O1 O2 . 2_655 179.6(5)
O2 C13 O1 O1 . 2_655 0.7(10)
O2 C13 O1 O1 2_655 2_655 -178.9(15)
O1 C13 O1 Cu1 2_655 . 0.0
O2 C13 O1 Cu1 . . 0.7(10)
O2 C13 O1 Cu1 2_655 . -178.9(15)
N2 Cu1 O1 C13 2_655 . 88.7(4)
N2 Cu1 O1 C13 . . -91.0(4)
O1 Cu1 O1 C13 2_655 . 0.0
N1 Cu1 O1 C13 2_655 . 14.5(7)
N1 Cu1 O1 C13 . . -172.2(4)
N2 Cu1 O1 O1 2_655 2_655 88.7(4)
N2 Cu1 O1 O1 . 2_655 -91.0(4)
N1 Cu1 O1 O1 2_655 2_655 14.5(7)
N1 Cu1 O1 O1 . 2_655 -172.2(4)
O1 C13 O2 O1 . 2_655 -1.3(17)
O2 C13 O2 O1 2_655 2_655 -0.8(11)
