#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/19/4321905.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_4321905
loop_
_publ_author_name
'Susan Lopez'
'Steven W. Keller'
_publ_contact_author
;
 Steven W. Keller
 123 Chemistry
 Department of Chemistry
 University of Missouri- Columbia
 Columbia, MO 65211
;
_publ_contact_author_email       chemsk@showme.missouri.edu
_publ_section_title
;
 New Linear Coordination Polymers Based on Copper(I) and
 4,7-Phenanthroline: Structure Dependence on Solvent and Counteranion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1883
_journal_page_last               1888
_journal_paper_doi               10.1021/ic980800z
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         '[Cu1 (C12 N2 H8)(C7 N1 H5)] B1 F4'
_chemical_formula_sum            'C19 H13 B Cu F4 N3'
_chemical_formula_weight         867.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                115.909(2)
_cell_angle_beta                 100.870(2)
_cell_angle_gamma                92.052(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3378(10)
_cell_length_b                   12.4612(11)
_cell_length_c                   13.9045(13)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.27
_cell_measurement_theta_min      1.73
_cell_volume                     1719.7(3)
_computing_cell_refinement       'SHELXL-93 (Sheldrick, 1993)'
_computing_data_collection       'SHELXL-93 (Sheldrick, 1993)'
_computing_data_reduction        'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics
'SHELXL-93 (Sheldrick, 1993) and RES2INS (Barbour, 1996)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART/CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7377
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_obs          0.0587
_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)+(0.0657P)²+0.2912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1396
_refine_ls_wR_factor_obs         0.1235
_reflns_number_observed          3189
_reflns_number_total             4638
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980800z_4.cif
_cod_data_source_block           structure6
_cod_depositor_comments
;
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^)+(0.0657P)^2^+0.2912P] 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^)+(0.0657P)^2^+0.2912P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C19 H13 B1 Cu1 F4 N3'
_cod_database_code               4321905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.33008(7) -0.23431(7) 0.95802(7) 0.0334(3) Uani 1 d . .
Cu2 Cu 0.28785(7) 0.09655(7) 0.62038(7) 0.0298(3) Uani 1 d . .
F1 F 0.4271(4) 0.0069(4) 1.1150(4) 0.081(2) Uani 1 d . .
F2 F 0.3338(4) 0.0807(4) 1.2568(4) 0.0564(12) Uani 1 d . .
F3 F 0.5042(4) 0.1797(4) 1.2609(4) 0.080(2) Uani 1 d . .
F4 F 0.3322(5) 0.1702(6) 1.1496(6) 0.126(3) Uani 1 d . .
F5 F -0.0247(5) 0.6253(4) 0.2714(3) 0.0699(14) Uani 1 d . .
F6 F -0.0013(5) 0.6551(4) 0.1270(4) 0.078(2) Uani 1 d . .
F7 F -0.1119(4) 0.4875(4) 0.0984(4) 0.0597(13) Uani 1 d . .
F8 F 0.0897(3) 0.5111(4) 0.1581(3) 0.0583(12) Uani 1 d . .
N1 N 0.4452(4) -0.8011(4) 0.7297(4) 0.0240(12) Uani 1 d . .
N2 N 0.4752(5) -0.3029(5) 0.9579(4) 0.0251(13) Uani 1 d . .
N3 N 0.1782(5) -0.1831(4) 0.9314(4) 0.0274(13) Uani 1 d . .
N4 N 0.1427(5) 0.0674(4) 0.6820(4) 0.0262(13) Uani 1 d . .
N5 N 0.3339(5) -0.0659(5) 0.5342(4) 0.0336(14) Uani 1 d . .
N6 N 0.2130(5) 0.1788(5) 0.5317(4) 0.0354(14) Uani 1 d . .
C1 C 0.5425(6) -0.8545(6) 0.7368(5) 0.027(2) Uani 1 d . .
H1 H 0.5339(6) -0.9399(6) 0.6984(5) 0.033 Uiso 1 calc R .
C2 C 0.6571(6) -0.7926(6) 0.7974(5) 0.029(2) Uani 1 d . .
H2 H 0.7240(6) -0.8359(6) 0.7994(5) 0.035 Uiso 1 calc R .
C3 C 0.6738(6) -0.6689(6) 0.8546(5) 0.028(2) Uani 1 d . .
H3 H 0.7517(6) -0.6260(6) 0.8960(5) 0.034 Uiso 1 calc R .
C4 C 0.5727(5) -0.6079(5) 0.8501(5) 0.0205(15) Uani 1 d . .
C5 C 0.4593(5) -0.6778(5) 0.7887(5) 0.0210(15) Uani 1 d . .
C6 C 0.3540(5) -0.6195(6) 0.7876(5) 0.0232(15) Uani 1 d . .
H6 H 0.2774(5) -0.6663(6) 0.7474(5) 0.028 Uiso 1 calc R .
C7 C 0.3611(6) -0.4987(5) 0.8426(5) 0.023(2) Uani 1 d . .
H7 H 0.2891(6) -0.4621(5) 0.8408(5) 0.028 Uiso 1 calc R .
C8 C 0.4731(6) -0.4253(5) 0.9030(5) 0.0222(15) Uani 1 d . .
C9 C 0.5810(5) -0.4796(5) 0.9065(5) 0.0205(15) Uani 1 d . .
C10 C 0.6901(6) -0.4032(6) 0.9689(5) 0.029(2) Uani 1 d . .
H10 H 0.7638(6) -0.4360(6) 0.9754(5) 0.035 Uiso 1 calc R .
C11 C 0.6893(6) -0.2797(6) 1.0208(5) 0.031(2) Uani 1 d . .
H11 H 0.7627(6) -0.2268(6) 1.0611(5) 0.037 Uiso 1 calc R .
C12 C 0.5803(6) -0.2351(6) 1.0128(5) 0.030(2) Uani 1 d . .
H12 H 0.5809(6) -0.1503(6) 1.0490(5) 0.036 Uiso 1 calc R .
C13 C 0.0809(6) -0.2157(6) 0.9590(5) 0.033(2) Uani 1 d . .
H13 H 0.0900(6) -0.2606(6) 0.9997(5) 0.040 Uiso 1 calc R .
C14 C -0.0324(6) -0.1864(6) 0.9302(6) 0.037(2) Uani 1 d . .
H14 H -0.0999(6) -0.2125(6) 0.9497(6) 0.045 Uiso 1 calc R .
C15 C -0.0471(6) -0.1202(6) 0.8742(5) 0.032(2) Uani 1 d . .
H15 H -0.1246(6) -0.0983(6) 0.8562(5) 0.039 Uiso 1 calc R .
C16 C 0.0514(5) -0.0836(5) 0.8426(5) 0.024(2) Uani 1 d . .
C17 C 0.1649(6) -0.1170(5) 0.8737(5) 0.025(2) Uani 1 d . .
C18 C 0.2670(6) -0.0880(5) 0.8397(5) 0.025(2) Uani 1 d . .
H18 H 0.3429(6) -0.1107(5) 0.8611(5) 0.030 Uiso 1 calc R .
C19 C 0.2586(5) -0.0288(5) 0.7777(5) 0.024(2) Uani 1 d . .
H19 H 0.3284(5) -0.0105(5) 0.7563(5) 0.029 Uiso 1 calc R .
C20 C 0.1453(5) 0.0065(5) 0.7440(5) 0.023(2) Uani 1 d . .
C21 C 0.0437(6) -0.0174(5) 0.7790(5) 0.024(2) Uani 1 d . .
C22 C -0.0649(6) 0.0223(6) 0.7465(5) 0.033(2) Uani 1 d . .
H22 H -0.1360(6) 0.0081(6) 0.7683(5) 0.040 Uiso 1 calc R .
C23 C -0.0669(6) 0.0811(6) 0.6837(5) 0.036(2) Uani 1 d . .
H23 H -0.1399(6) 0.1069(6) 0.6603(5) 0.043 Uiso 1 calc R .
C24 C 0.0383(6) 0.1032(6) 0.6539(5) 0.031(2) Uani 1 d . .
H24 H 0.0355(6) 0.1460(6) 0.6114(5) 0.038 Uiso 1 calc R .
C25 C 0.3609(6) -0.1603(6) 0.4972(5) 0.029(2) Uani 1 d . .
C26 C 0.3938(6) -0.2819(6) 0.4482(5) 0.027(2) Uani 1 d . .
C27 C 0.5117(6) -0.2998(6) 0.4784(5) 0.033(2) Uani 1 d . .
H27 H 0.5709(6) -0.2345(6) 0.5309(5) 0.040 Uiso 1 calc R .
C28 C 0.5413(7) -0.4160(6) 0.4299(5) 0.038(2) Uani 1 d . .
H28 H 0.6216(7) -0.4302(6) 0.4507(5) 0.046 Uiso 1 calc R .
C29 C 0.4568(7) -0.5110(6) 0.3523(6) 0.041(2) Uani 1 d . .
H29 H 0.4790(7) -0.5897(6) 0.3199(6) 0.049 Uiso 1 calc R .
C30 C 0.3392(6) -0.4912(6) 0.3219(5) 0.033(2) Uani 1 d . .
H30 H 0.2807(6) -0.5561(6) 0.2676(5) 0.039 Uiso 1 calc R .
C31 C 0.3071(6) -0.3762(6) 0.3708(5) 0.030(2) Uani 1 d . .
H31 H 0.2262(6) -0.3622(6) 0.3513(5) 0.036 Uiso 1 calc R .
C32 C 0.1522(6) 0.2280(6) 0.4932(5) 0.030(2) Uani 1 d . .
C33 C 0.0737(6) 0.2881(5) 0.4453(5) 0.028(2) Uani 1 d . .
C34 C -0.0442(6) 0.2892(6) 0.4565(5) 0.037(2) Uani 1 d . .
H34 H -0.0720(6) 0.2529(6) 0.4970(5) 0.044 Uiso 1 calc R .
C35 C -0.1225(7) 0.3443(6) 0.4077(6) 0.044(2) Uani 1 d . .
H35 H -0.2047(7) 0.3437(6) 0.4134(6) 0.053 Uiso 1 calc R .
C36 C -0.0814(8) 0.3994(6) 0.3516(5) 0.044(2) Uani 1 d . .
H36 H -0.1347(8) 0.4383(6) 0.3198(5) 0.052 Uiso 1 calc R .
C37 C 0.0381(7) 0.3983(6) 0.3411(5) 0.042(2) Uani 1 d . .
H37 H 0.0665(7) 0.4369(6) 0.3026(5) 0.050 Uiso 1 calc R .
C38 C 0.1165(6) 0.3406(6) 0.3871(5) 0.035(2) Uani 1 d . .
H38 H 0.1976(6) 0.3375(6) 0.3785(5) 0.042 Uiso 1 calc R .
B1 B 0.3977(6) 0.1100(7) 1.1946(6) 0.021(2) Uani 1 d . .
B2 B -0.0112(7) 0.5717(6) 0.1623(6) 0.022(2) Uani 1 d . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 170.0(2) . . ?
N5 Cu2 N6 115.6(2) . . ?
N5 Cu2 N1 105.5(2) . 1_565 ?
N6 Cu2 N1 110.3(2) . 1_565 ?
N5 Cu2 N4 106.1(2) . . ?
N6 Cu2 N4 101.1(2) . . ?
N1 Cu2 N4 118.6(2) 1_565 . ?
C1 N1 C5 117.0(5) . . ?
C1 N1 Cu2 118.6(4) . 1_545 ?
C5 N1 Cu2 124.1(4) . 1_545 ?
C12 N2 C8 118.8(5) . . ?
C12 N2 Cu1 120.8(4) . . ?
C8 N2 Cu1 120.4(4) . . ?
C13 N3 C17 118.7(6) . . ?
C13 N3 Cu1 123.0(5) . . ?
C17 N3 Cu1 118.1(4) . . ?
C24 N4 C20 117.6(5) . . ?
C24 N4 Cu2 118.1(4) . . ?
C20 N4 Cu2 124.1(4) . . ?
C25 N5 Cu2 171.0(5) . . ?
C32 N6 Cu2 165.8(6) . . ?
N1 C1 C2 123.6(6) . . ?
C3 C2 C1 120.3(6) . . ?
C2 C3 C4 118.3(6) . . ?
C3 C4 C5 117.8(5) . . ?
C3 C4 C9 122.4(6) . . ?
C5 C4 C9 119.9(5) . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 C6 117.7(5) . . ?
C4 C5 C6 119.2(5) . . ?
C7 C6 C5 121.0(6) . . ?
C6 C7 C8 121.5(6) . . ?
N2 C8 C7 119.2(5) . . ?
N2 C8 C9 121.3(6) . . ?
C7 C8 C9 119.5(5) . . ?
C10 C9 C8 117.5(5) . . ?
C10 C9 C4 123.7(5) . . ?
C8 C9 C4 118.8(5) . . ?
C11 C10 C9 119.6(6) . . ?
C12 C11 C10 118.8(6) . . ?
N2 C12 C11 123.9(6) . . ?
N3 C13 C14 122.3(6) . . ?
C15 C14 C13 119.9(7) . . ?
C14 C15 C16 120.4(6) . . ?
C15 C16 C17 117.1(6) . . ?
C15 C16 C21 124.5(6) . . ?
C17 C16 C21 118.4(6) . . ?
N3 C17 C16 121.6(6) . . ?
N3 C17 C18 118.5(6) . . ?
C16 C17 C18 119.9(6) . . ?
C19 C18 C17 121.5(6) . . ?
C18 C19 C20 120.6(6) . . ?
N4 C20 C21 122.7(5) . . ?
N4 C20 C19 118.0(5) . . ?
C21 C20 C19 119.3(6) . . ?
C20 C21 C22 117.3(6) . . ?
C20 C21 C16 120.2(6) . . ?
C22 C21 C16 122.5(6) . . ?
C23 C22 C21 119.5(6) . . ?
C22 C23 C24 119.7(6) . . ?
N4 C24 C23 123.1(6) . . ?
N5 C25 C26 179.0(7) . . ?
C27 C26 C31 121.5(6) . . ?
C27 C26 C25 119.1(6) . . ?
C31 C26 C25 119.5(6) . . ?
C26 C27 C28 118.1(6) . . ?
C29 C28 C27 121.5(7) . . ?
C28 C29 C30 119.6(6) . . ?
C29 C30 C31 119.8(6) . . ?
C26 C31 C30 119.5(6) . . ?
N6 C32 C33 178.7(7) . . ?
C34 C33 C38 121.5(6) . . ?
C34 C33 C32 118.6(6) . . ?
C38 C33 C32 119.9(6) . . ?
C33 C34 C35 119.3(7) . . ?
C36 C35 C34 120.3(7) . . ?
C35 C36 C37 120.0(7) . . ?
C36 C37 C38 120.2(7) . . ?
C33 C38 C37 118.6(7) . . ?
F4 B1 F3 110.0(6) . . ?
F4 B1 F2 109.5(5) . . ?
F3 B1 F2 108.9(6) . . ?
F4 B1 F1 111.1(6) . . ?
F3 B1 F1 107.1(5) . . ?
F2 B1 F1 110.1(6) . . ?
F6 B2 F7 110.4(6) . . ?
F6 B2 F8 112.0(6) . . ?
F7 B2 F8 107.9(5) . . ?
F6 B2 F5 110.4(5) . . ?
F7 B2 F5 107.9(6) . . ?
F8 B2 F5 108.2(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.882(5) . ?
Cu1 N3 1.885(5) . ?
Cu2 N5 1.999(6) . ?
Cu2 N6 2.015(6) . ?
Cu2 N1 2.059(5) 1_565 ?
Cu2 N4 2.082(5) . ?
F1 B1 1.384(8) . ?
F2 B1 1.377(8) . ?
F3 B1 1.366(8) . ?
F4 B1 1.335(8) . ?
F5 B2 1.407(8) . ?
F6 B2 1.338(8) . ?
F7 B2 1.383(8) . ?
F8 B2 1.390(8) . ?
N1 C1 1.319(7) . ?
N1 C5 1.375(7) . ?
N1 Cu2 2.059(5) 1_545 ?
N2 C12 1.318(7) . ?
N2 C8 1.372(7) . ?
N3 C13 1.339(8) . ?
N3 C17 1.373(8) . ?
N4 C24 1.329(7) . ?
N4 C20 1.372(8) . ?
N5 C25 1.139(7) . ?
N6 C32 1.147(8) . ?
C1 C2 1.393(8) . ?
C2 C3 1.376(8) . ?
C3 C4 1.404(8) . ?
C4 C5 1.414(8) . ?
C4 C9 1.430(8) . ?
C5 C6 1.421(8) . ?
C6 C7 1.349(8) . ?
C7 C8 1.413(8) . ?
C8 C9 1.423(8) . ?
C9 C10 1.406(8) . ?
C10 C11 1.386(8) . ?
C11 C12 1.379(8) . ?
C13 C14 1.382(9) . ?
C14 C15 1.356(9) . ?
C15 C16 1.403(9) . ?
C16 C17 1.416(8) . ?
C16 C21 1.444(9) . ?
C17 C18 1.421(8) . ?
C18 C19 1.350(8) . ?
C19 C20 1.435(8) . ?
C20 C21 1.403(8) . ?
C21 C22 1.412(8) . ?
C22 C23 1.361(9) . ?
C23 C24 1.391(9) . ?
C25 C26 1.462(9) . ?
C26 C27 1.380(8) . ?
C26 C31 1.385(8) . ?
C27 C28 1.389(9) . ?
C28 C29 1.377(9) . ?
C29 C30 1.386(9) . ?
C30 C31 1.389(8) . ?
C32 C33 1.435(9) . ?
C33 C34 1.375(9) . ?
C33 C38 1.380(9) . ?
C34 C35 1.394(9) . ?
C35 C36 1.371(10) . ?
C36 C37 1.390(10) . ?
C37 C38 1.396(9) . ?
