#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:00:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179166 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312785.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_4312785
loop_
_publ_author_name
'Mohammad A. Omary'
'Manal A. Rawashdeh-Omary'
'Himashinie V. K. Diyabalanage'
'H. V. Rasika Dias'
_publ_contact_author_address
;Dept. of Chemistry and Biochemistry
The University of Texas at Arlington
Arlington
Texas 76019-0065
USA
;
_publ_contact_author_email       dias@uta.edu
_publ_contact_author_fax         817-272-3808
_publ_contact_author_name        'Dr. Rasika Dias'
_publ_contact_author_phone       817-272-3813
_publ_section_title
;
 Blue Phosphors of Dinuclear and Mononuclear Copper(I) and Silver(I)
 Complexes of 3,5-Bis(trifluoromethyl)pyrazolate and the Related
 Bis(pyrazolyl)borate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8612
_journal_page_last               8614
_journal_paper_doi               10.1021/ic0347586
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C26 H24 Cu2 F12 N6'
_chemical_formula_weight         775.59
_chemical_name_common            {[3,5-(CF3)2Pz]Cu(collidine)}2
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                87.524(11)
_cell_angle_beta                 84.852(9)
_cell_angle_gamma                71.086(12)
_cell_formula_units_Z            2
_cell_length_a                   9.9410(14)
_cell_length_b                   11.2900(16)
_cell_length_c                   14.5739(16)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.19
_cell_volume                     1541.0(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6315
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.91
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+0.6768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                4293
_reflns_number_total             5320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0347586si20030703_111401_4.cif
_cod_data_source_block           rd305
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312785
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.05126(4) 0.09304(3) 0.06751(2) 0.04700(12) Uani 1 1 d . . .
Cu2 Cu 0.06331(4) 0.37222(3) 0.56950(2) 0.05401(12) Uani 1 1 d . . .
F16C F -0.3310(3) 0.48142(19) 0.0442(2) 0.1042(8) Uani 1 1 d . . .
F16B F -0.2078(3) 0.3567(2) 0.14288(17) 0.1000(8) Uani 1 1 d . . .
F16A F -0.1045(3) 0.4182(2) 0.0278(2) 0.1016(8) Uani 1 1 d . . .
F26C F 0.2826(3) -0.0532(2) 0.22633(15) 0.0871(6) Uani 1 1 d . . .
F26B F 0.4154(2) -0.0235(2) 0.11106(17) 0.0896(7) Uani 1 1 d . . .
F26A F 0.4741(3) -0.1993(2) 0.18145(19) 0.1050(8) Uani 1 1 d . . .
F36C F -0.4154(3) 0.6940(3) 0.3806(2) 0.1161(9) Uani 1 1 d . . .
F36B F -0.2765(3) 0.5964(3) 0.26870(18) 0.1065(8) Uani 1 1 d . . .
F36A F -0.4602(4) 0.5472(3) 0.3160(3) 0.1551(15) Uani 1 1 d . . .
F37C F -0.1847(3) 0.2295(3) 0.64679(18) 0.1094(9) Uani 1 1 d . . .
F37B F -0.0539(3) 0.1257(2) 0.5376(2) 0.1111(9) Uani 1 1 d . . .
F37A F -0.2798(3) 0.1627(2) 0.5440(2) 0.1244(10) Uani 1 1 d . . .
N1 N 0.1228(3) 0.2026(2) 0.14116(16) 0.0479(6) Uani 1 1 d . . .
N2 N 0.1511(3) 0.2167(2) 0.64338(17) 0.0530(6) Uani 1 1 d . . .
N12 N -0.1236(2) 0.1612(2) 0.00182(16) 0.0471(5) Uani 1 1 d . . .
N22 N 0.1636(2) -0.0869(2) 0.05451(16) 0.0462(5) Uani 1 1 d . . .
N31 N -0.1080(3) 0.3954(2) 0.50246(16) 0.0523(6) Uani 1 1 d . . .
N32 N -0.1565(3) 0.4961(2) 0.44470(18) 0.0555(6) Uani 1 1 d . . .
C1 C 0.0856(3) 0.2186(3) 0.2320(2) 0.0566(8) Uani 1 1 d . . .
C1' C 0.2524(4) 0.1188(3) 0.6021(2) 0.0606(8) Uani 1 1 d . . .
C2 C 0.1396(4) 0.2896(3) 0.2836(2) 0.0678(9) Uani 1 1 d . . .
H2A H 0.1091 0.3017 0.3458 0.081 Uiso 1 1 calc R . .
C2' C 0.3214(4) 0.0125(3) 0.6522(3) 0.0653(9) Uani 1 1 d . . .
H2'A H 0.3917 -0.0534 0.6225 0.078 Uiso 1 1 calc R . .
C3' C 0.2874(3) 0.0031(3) 0.7453(2) 0.0603(8) Uani 1 1 d . . .
C3 C 0.2376(4) 0.3427(3) 0.2446(3) 0.0652(9) Uani 1 1 d . . .
C4 C 0.2742(3) 0.3260(3) 0.1516(2) 0.0598(8) Uani 1 1 d . . .
H4A H 0.3393 0.3615 0.1225 0.072 Uiso 1 1 calc R . .
C4' C 0.1810(4) 0.1017(3) 0.7849(2) 0.0604(8) Uani 1 1 d . . .
H4'A H 0.1528 0.0976 0.8473 0.072 Uiso 1 1 calc R . .
C5 C 0.2156(3) 0.2573(3) 0.1010(2) 0.0508(7) Uani 1 1 d . . .
C5' C 0.1150(3) 0.2069(3) 0.7340(2) 0.0553(7) Uani 1 1 d . . .
C6' C 0.2864(5) 0.1306(4) 0.5012(3) 0.0892(13) Uani 1 1 d . . .
H6'A H 0.3265 0.1971 0.4896 0.134 Uiso 1 1 calc R . .
H6'B H 0.2007 0.1490 0.4700 0.134 Uiso 1 1 calc R . .
H6'C H 0.3538 0.0534 0.4789 0.134 Uiso 1 1 calc R . .
C6 C -0.0153(4) 0.1540(4) 0.2752(3) 0.0813(11) Uani 1 1 d . . .
H6A H -0.0194 0.0908 0.2346 0.122 Uiso 1 1 calc R . .
H6B H -0.1087 0.2141 0.2859 0.122 Uiso 1 1 calc R . .
H6C H 0.0176 0.1159 0.3327 0.122 Uiso 1 1 calc R . .
C7' C 0.3636(4) -0.1119(4) 0.8000(3) 0.0848(12) Uani 1 1 d . . .
H7'A H 0.3275 -0.1015 0.8635 0.127 Uiso 1 1 calc R . .
H7'B H 0.4640 -0.1235 0.7951 0.127 Uiso 1 1 calc R . .
H7'C H 0.3478 -0.1838 0.7762 0.127 Uiso 1 1 calc R . .
C7 C 0.3052(5) 0.4147(4) 0.3006(3) 0.1002(15) Uani 1 1 d . . .
H7A H 0.2400 0.4528 0.3518 0.150 Uiso 1 1 calc R . .
H7B H 0.3272 0.4786 0.2625 0.150 Uiso 1 1 calc R . .
H7C H 0.3913 0.3586 0.3230 0.150 Uiso 1 1 calc R . .
C8 C 0.2526(4) 0.2376(3) 0.0001(2) 0.0680(9) Uani 1 1 d . . .
H8A H 0.1688 0.2751 -0.0324 0.102 Uiso 1 1 calc R . .
H8B H 0.2891 0.1495 -0.0119 0.102 Uiso 1 1 calc R . .
H8C H 0.3238 0.2757 -0.0204 0.102 Uiso 1 1 calc R . .
C8' C 0.0029(4) 0.3166(4) 0.7779(2) 0.0798(11) Uani 1 1 d . . .
H8'A H -0.0509 0.3686 0.7312 0.120 Uiso 1 1 calc R . .
H8'B H 0.0473 0.3641 0.8105 0.120 Uiso 1 1 calc R . .
H8'C H -0.0597 0.2875 0.8202 0.120 Uiso 1 1 calc R . .
C13 C -0.2236(3) 0.2759(3) -0.0005(2) 0.0527(7) Uani 1 1 d . . .
C14 C -0.3265(4) 0.2779(3) -0.0570(2) 0.0592(8) Uani 1 1 d . . .
C16 C -0.2157(4) 0.3820(3) 0.0532(3) 0.0707(10) Uani 1 1 d . . .
C23 C 0.2854(3) -0.1583(3) 0.0898(2) 0.0512(7) Uani 1 1 d . . .
C26 C 0.3631(4) -0.1087(3) 0.1520(3) 0.0674(9) Uani 1 1 d . . .
C33 C -0.2739(4) 0.4871(3) 0.4100(3) 0.0681(9) Uani 1 1 d . . .
C34 C -0.3042(4) 0.3828(3) 0.4450(3) 0.0746(10) Uani 1 1 d . . .
H34A H -0.3795 0.3554 0.4328 0.090 Uiso 1 1 calc R . .
C35 C -0.1979(4) 0.3288(3) 0.5018(2) 0.0605(8) Uani 1 1 d . . .
C36 C -0.3561(5) 0.5813(4) 0.3439(4) 0.0923(14) Uani 1 1 d . . .
C37 C -0.1800(5) 0.2129(3) 0.5579(3) 0.0777(11) Uani 1 1 d . . .
H14 H -0.400(4) 0.338(3) -0.071(2) 0.065(10) Uiso 1 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'
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
N12 Cu1 N22 118.86(9) . . ?
N12 Cu1 N1 121.66(10) . . ?
N22 Cu1 N1 119.40(9) . . ?
N31 Cu2 N32 118.00(10) . 2_566 ?
N31 Cu2 N2 122.15(10) . . ?
N32 Cu2 N2 119.74(11) 2_566 . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Cu1 121.4(2) . . ?
C5 N1 Cu1 120.09(19) . . ?
C5' N2 C1' 118.3(3) . . ?
C5' N2 Cu2 122.2(2) . . ?
C1' N2 Cu2 119.5(2) . . ?
C13 N12 N22 106.6(2) . 2 ?
C13 N12 Cu1 132.8(2) . . ?
N22 N12 Cu1 120.58(17) 2 . ?
C23 N22 N12 107.3(2) . 2 ?
C23 N22 Cu1 132.1(2) . . ?
N12 N22 Cu1 120.51(17) 2 . ?
C35 N31 N32 106.9(3) . . ?
C35 N31 Cu2 132.3(2) . . ?
N32 N31 Cu2 120.81(19) . . ?
C33 N32 N31 107.3(3) . . ?
C33 N32 Cu2 131.5(2) . 2_566 ?
N31 N32 Cu2 121.1(2) . 2_566 ?
N1 C1 C2 121.5(3) . . ?
N1 C1 C6 117.2(3) . . ?
C2 C1 C6 121.3(3) . . ?
N2 C1' C2' 121.1(3) . . ?
N2 C1' C6' 117.0(3) . . ?
C2' C1' C6' 121.9(3) . . ?
C3 C2 C1 120.9(3) . . ?
C3' C2' C1' 120.9(3) . . ?
C4' C3' C2' 117.0(3) . . ?
C4' C3' C7' 122.1(3) . . ?
C2' C3' C7' 120.9(3) . . ?
C2 C3 C4 117.0(3) . . ?
C2 C3 C7 122.2(4) . . ?
C4 C3 C7 120.9(4) . . ?
C3 C4 C5 120.9(3) . . ?
C3' C4' C5' 121.1(3) . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C8 116.5(3) . . ?
C4 C5 C8 122.3(3) . . ?
N2 C5' C4' 121.7(3) . . ?
N2 C5' C8' 117.2(3) . . ?
C4' C5' C8' 121.1(3) . . ?
N12 C13 C14 111.2(3) . . ?
N12 C13 C16 122.0(3) . . ?
C14 C13 C16 126.8(3) . . ?
C13 C14 C23 104.1(3) . 2 ?
F16A C16 F16B 105.0(3) . . ?
F16A C16 F16C 106.7(3) . . ?
F16B C16 F16C 107.0(3) . . ?
F16A C16 C13 114.0(3) . . ?
F16B C16 C13 113.3(3) . . ?
F16C C16 C13 110.3(3) . . ?
N22 C23 C14 110.7(3) . 2 ?
N22 C23 C26 122.9(3) . . ?
C14 C23 C26 126.4(3) 2 . ?
F26A C26 F26B 106.1(3) . . ?
F26A C26 F26C 107.3(3) . . ?
F26B C26 F26C 105.7(3) . . ?
F26A C26 C23 111.0(3) . . ?
F26B C26 C23 112.8(3) . . ?
F26C C26 C23 113.5(3) . . ?
N32 C33 C34 110.6(3) . . ?
N32 C33 C36 122.5(3) . . ?
C34 C33 C36 126.9(3) . . ?
C35 C34 C33 103.8(3) . . ?
N31 C35 C34 111.4(3) . . ?
N31 C35 C37 122.2(3) . . ?
C34 C35 C37 126.4(3) . . ?
F36A C36 F36C 106.9(4) . . ?
F36A C36 F36B 106.8(4) . . ?
F36C C36 F36B 106.5(4) . . ?
F36A C36 C33 110.6(4) . . ?
F36C C36 C33 112.7(4) . . ?
F36B C36 C33 112.9(4) . . ?
F37C C37 F37A 107.5(4) . . ?
F37C C37 F37B 104.7(4) . . ?
F37A C37 F37B 107.1(3) . . ?
F37C C37 C35 113.9(3) . . ?
F37A C37 C35 110.9(3) . . ?
F37B C37 C35 112.3(3) . . ?
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 N12 1.974(2) . ?
Cu1 N22 1.983(2) . ?
Cu1 N1 2.002(2) . ?
Cu2 N31 1.978(3) . ?
Cu2 N32 1.986(3) 2_566 ?
Cu2 N2 2.004(2) . ?
F16C C16 1.331(4) . ?
F16B C16 1.329(4) . ?
F16A C16 1.317(4) . ?
F26C C26 1.336(4) . ?
F26B C26 1.331(4) . ?
F26A C26 1.328(4) . ?
F36C C36 1.329(5) . ?
F36B C36 1.332(6) . ?
F36A C36 1.316(5) . ?
F37C C37 1.311(5) . ?
F37B C37 1.336(5) . ?
F37A C37 1.326(4) . ?
N1 C1 1.346(4) . ?
N1 C5 1.348(4) . ?
N2 C5' 1.346(4) . ?
N2 C1' 1.351(4) . ?
N12 C13 1.354(4) . ?
N12 N22 1.369(3) 2 ?
N22 C23 1.350(4) . ?
N22 N12 1.369(3) 2 ?
N31 C35 1.342(4) . ?
N31 N32 1.367(3) . ?
N32 C33 1.348(4) . ?
N32 Cu2 1.986(3) 2_566 ?
C1 C2 1.379(5) . ?
C1 C6 1.502(5) . ?
C1' C2' 1.388(4) . ?
C1' C6' 1.490(5) . ?
C2 C3 1.371(5) . ?
C2' C3' 1.376(5) . ?
C3' C4' 1.369(5) . ?
C3' C7' 1.509(4) . ?
C3 C4 1.376(5) . ?
C3 C7 1.514(5) . ?
C4 C5 1.380(4) . ?
C4' C5' 1.378(4) . ?
C5 C8 1.492(4) . ?
C5' C8' 1.494(5) . ?
C13 C14 1.364(5) . ?
C13 C16 1.486(5) . ?
C14 C23 1.372(5) 2 ?
C23 C14 1.372(5) 2 ?
C23 C26 1.476(4) . ?
C33 C34 1.374(5) . ?
C33 C36 1.488(5) . ?
C34 C35 1.368(5) . ?
C35 C37 1.482(5) . ?
