#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/19/4321903.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_4321903
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)(C2 H3 N1)] B1 F4'
_chemical_formula_sum            'C14 H11 B Cu F4 N3'
_chemical_formula_weight         371.61
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7677(5)
_cell_length_b                   11.5140(7)
_cell_length_c                   14.8858(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.27
_cell_measurement_theta_min      1.73
_cell_volume                     1492.94(15)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemns, 1995)'
_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    'SHELXS-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3235
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_obs          0.0353
_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)+(0.0467P)²+0.9390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0942
_refine_ls_wR_factor_obs         0.0887
_reflns_number_observed          2652
_reflns_number_total             3235
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980800z_2.cif
_cod_data_source_block           structure4
_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^)+(0.0467P)^2^+0.9390P] 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^)+(0.0467P)^2^+0.9390P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1492.9(2)
_cod_original_formula_sum        'C14 H11 B1 Cu F4 N3'
_cod_database_code               4321903
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_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 0.93913(3) 0.16893(3) 0.16378(2) 0.04400(12) Uani 1 d . .
F1 F 1.6187(3) -0.1649(2) 0.12410(15) 0.0915(7) Uani 1 d . .
F2 F 1.3627(3) -0.1696(2) 0.1114(2) 0.0944(7) Uani 1 d . .
F3 F 1.4897(2) -0.30726(15) 0.04522(12) 0.0669(5) Uani 1 d . .
F4 F 1.4976(4) -0.3025(2) 0.1966(2) 0.1241(10) Uani 1 d . .
N1 N 1.0639(2) 0.4239(2) -0.23780(12) 0.0375(4) Uani 1 d . .
N2 N 1.0784(2) 0.2902(2) 0.12250(12) 0.0364(4) Uani 1 d . .
N3 N 0.7288(3) 0.1385(2) 0.1292(2) 0.0524(5) Uani 1 d . .
C1 C 1.1560(3) 0.5073(2) -0.2616(2) 0.0425(5) Uani 1 d . .
H1 H 1.1515(3) 0.5262(2) -0.3225(2) 0.051 Uiso 1 calc R .
C2 C 1.2581(3) 0.5677(2) -0.2010(2) 0.0449(6) Uani 1 d . .
H2 H 1.3186(3) 0.6265(2) -0.2211(2) 0.054 Uiso 1 calc R .
C3 C 1.2689(3) 0.5397(2) -0.1109(2) 0.0417(5) Uani 1 d . .
H3 H 1.3380(3) 0.5786(2) -0.0694(2) 0.050 Uiso 1 calc R .
C4 C 1.1751(2) 0.4522(2) -0.08199(14) 0.0329(4) Uani 1 d . .
C5 C 1.1795(2) 0.4160(2) 0.01190(14) 0.0321(4) Uani 1 d . .
C6 C 1.2805(3) 0.4653(2) 0.0817(2) 0.0403(5) Uani 1 d . .
H6 H 1.3480(3) 0.5238(2) 0.0689(2) 0.048 Uiso 1 calc R .
C7 C 1.2788(3) 0.4268(2) 0.1685(2) 0.0449(6) Uani 1 d . .
H7 H 1.3451(3) 0.4587(2) 0.2153(2) 0.054 Uiso 1 calc R .
C8 C 1.1771(3) 0.3396(2) 0.1860(2) 0.0416(5) Uani 1 d . .
H8 H 1.1777(3) 0.3142(2) 0.2453(2) 0.050 Uiso 1 calc R .
C9 C 1.0790(2) 0.3287(2) 0.03490(14) 0.0325(4) Uani 1 d . .
C10 C 0.9718(3) 0.2776(2) -0.0336(2) 0.0393(5) Uani 1 d . .
H10 H 0.9036(3) 0.2213(2) -0.0179(2) 0.047 Uiso 1 calc R .
C11 C 0.9688(3) 0.3104(2) -0.1208(2) 0.0395(5) Uani 1 d . .
H11 H 0.8984(3) 0.2762(2) -0.1643(2) 0.047 Uiso 1 calc R .
C12 C 1.0713(2) 0.3965(2) -0.14752(13) 0.0331(5) Uani 1 d . .
C13 C 0.6002(3) 0.1268(2) 0.1147(2) 0.0477(6) Uani 1 d . .
C14 C 0.4356(3) 0.1120(3) 0.0991(2) 0.0601(7) Uani 1 d . .
H14C H 0.4113(3) 0.0307(3) 0.0982(2) 0.072 Uiso 1 calc R .
H14B H 0.3977(3) 0.1462(3) 0.0421(2) 0.072 Uiso 1 calc R .
H14A H 0.3886(3) 0.1494(3) 0.1466(2) 0.072 Uiso 1 calc R .
B1 B 1.4946(4) -0.2372(3) 0.1202(2) 0.0491(7) 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
N3 Cu1 N2 131.13(9) . . ?
N3 Cu1 N1 121.85(9) . 4_566 ?
N2 Cu1 N1 106.97(8) . 4_566 ?
C1 N1 C12 117.6(2) . . ?
C1 N1 Cu1 118.84(15) . 4_565 ?
C12 N1 Cu1 123.1(2) . 4_565 ?
C8 N2 C9 117.4(2) . . ?
C8 N2 Cu1 116.8(2) . . ?
C9 N2 Cu1 125.78(15) . . ?
C13 N3 Cu1 173.7(2) . . ?
N1 C1 C2 123.9(2) . . ?
C3 C2 C1 119.0(2) . . ?
C2 C3 C4 119.5(2) . . ?
C3 C4 C12 118.0(2) . . ?
C3 C4 C5 123.4(2) . . ?
C12 C4 C5 118.6(2) . . ?
C9 C5 C6 118.0(2) . . ?
C9 C5 C4 119.4(2) . . ?
C6 C5 C4 122.6(2) . . ?
C7 C6 C5 119.5(2) . . ?
C6 C7 C8 119.2(2) . . ?
N2 C8 C7 123.7(2) . . ?
N2 C9 C5 122.1(2) . . ?
N2 C9 C10 117.9(2) . . ?
C5 C9 C10 119.9(2) . . ?
C11 C10 C9 120.6(2) . . ?
C10 C11 C12 121.3(2) . . ?
N1 C12 C4 121.8(2) . . ?
N1 C12 C11 118.1(2) . . ?
C4 C12 C11 120.1(2) . . ?
N3 C13 C14 178.3(3) . . ?
F4 B1 F1 111.2(3) . . ?
F4 B1 F3 110.5(3) . . ?
F1 B1 F3 110.1(2) . . ?
F4 B1 F2 109.0(3) . . ?
F1 B1 F2 108.3(3) . . ?
F3 B1 F2 107.7(2) . . ?
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 N3 1.890(2) . ?
Cu1 N2 1.997(2) . ?
Cu1 N1 2.030(2) 4_566 ?
F1 B1 1.365(4) . ?
F2 B1 1.387(4) . ?
F3 B1 1.374(3) . ?
F4 B1 1.362(4) . ?
N1 C1 1.328(3) . ?
N1 C12 1.375(3) . ?
N1 Cu1 2.030(2) 4_565 ?
N2 C8 1.334(3) . ?
N2 C9 1.378(3) . ?
N3 C13 1.132(3) . ?
C1 C2 1.384(4) . ?
C2 C3 1.372(3) . ?
C3 C4 1.399(3) . ?
C4 C12 1.410(3) . ?
C4 C5 1.455(3) . ?
C5 C9 1.404(3) . ?
C5 C6 1.406(3) . ?
C6 C7 1.368(3) . ?
C7 C8 1.387(3) . ?
C9 C10 1.432(3) . ?
C10 C11 1.348(3) . ?
C11 C12 1.425(3) . ?
C13 C14 1.445(4) . ?
