#------------------------------------------------------------------------------
#$Date: 2018-08-16 00:31:59 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/06/1100693.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_1100693
loop_
_publ_author_name
'Dias, H. V. Rasika'
'Diyabalanage, Himashinie V. K.'
'Gamage, Chammi S. Palehepitiya'
_publ_section_title
;
 Neutral Cu₄N₁₂ and Ag₄N₁₂ metallacycles with a para-cyclophane
 framework assembled from copper(I) and silver(I) pyrazolates and
 pyridazine.
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   12
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1619
_journal_page_last               1621
_journal_paper_doi               10.1039/b418306a
_journal_year                    2005
_chemical_formula_sum            'C28 H12 Cu4 F24 N12'
_chemical_formula_weight         613.33
_chemical_name_common            ((3,5-(CF3)2PzCu)4(C4H4N2)2)
_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
_cell_angle_alpha                105.928(2)
_cell_angle_beta                 109.526(2)
_cell_angle_gamma                96.780(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3177(10)
_cell_length_b                   10.0414(11)
_cell_length_c                   11.7532(13)
_cell_measurement_temperature    100(2)
_cell_volume                     969.56(18)
_diffrn_ambient_temperature      100(2)
_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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6176
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.8518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                3577
_reflns_number_total             3685
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7100785
_cod_depositor_comments
;
 Adding additional information after consulting the original publication
 and the supplementary material.

 Antanas Vaitkus,
 2018-08-16

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1100693
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 1.48831(3) 0.58016(3) 0.69656(3) 0.01609(10) Uani 1 1 d . . .
Cu2 Cu 1.74735(3) 0.57984(3) 0.60677(3) 0.01716(10) Uani 1 1 d . . .
C1 C 1.9589(3) 0.7166(3) 0.8787(3) 0.0253(6) Uani 1 1 d . . .
H1A H 2.0419 0.7113 0.8491 0.030 Uiso 1 1 calc R . .
C2 C 1.9964(3) 0.7793(3) 1.0090(3) 0.0292(6) Uani 1 1 d . . .
H2A H 2.1022 0.8163 1.0676 0.035 Uiso 1 1 calc R . .
C3 C 1.8754(4) 0.7861(3) 1.0498(2) 0.0263(6) Uani 1 1 d . . .
H3A H 1.8942 0.8281 1.1379 0.032 Uiso 1 1 calc R . .
C4 C 1.7242(3) 0.7294(3) 0.9583(2) 0.0220(5) Uani 1 1 d . . .
H4A H 1.6391 0.7329 0.9856 0.026 Uiso 1 1 calc R . .
C13 C 1.2668(3) 0.7766(3) 0.6645(2) 0.0191(5) Uani 1 1 d . . .
C16 C 1.3391(3) 0.8632(3) 0.8036(3) 0.0236(6) Uani 1 1 d . . .
C23 C 1.6728(3) 0.8375(3) 0.5240(2) 0.0196(5) Uani 1 1 d . . .
C26 C 1.7653(3) 0.9418(3) 0.6536(3) 0.0217(5) Uani 1 1 d . . .
C33 C 1.4708(3) 0.2695(2) 0.6774(2) 0.0189(5) Uani 1 1 d . . .
C34 C 1.4035(3) 0.1345(3) 0.5866(2) 0.0212(5) Uani 1 1 d . . .
H34A H 1.4086 0.0448 0.5979 0.025 Uiso 1 1 calc R . .
C36 C 1.5652(3) 0.3082(3) 0.8155(3) 0.0230(5) Uani 1 1 d . . .
C43 C 1.8835(3) 0.3235(3) 0.5343(2) 0.0184(5) Uani 1 1 d . . .
C44 C 1.8629(3) 0.2110(3) 0.4277(2) 0.0205(5) Uani 1 1 d . . .
H44A H 1.9235 0.1418 0.4199 0.025 Uiso 1 1 calc R . .
C46 C 2.0097(3) 0.3675(3) 0.6644(3) 0.0222(5) Uani 1 1 d . . .
N1 N 1.6933(2) 0.6704(2) 0.83405(19) 0.0160(4) Uani 1 1 d . . .
N2 N 1.8127(2) 0.6633(2) 0.79316(19) 0.0180(4) Uani 1 1 d . . .
N11 N 1.3212(2) 0.6646(2) 0.61741(19) 0.0161(4) Uani 1 1 d . . .
N21 N 1.6545(2) 0.6963(2) 0.50202(19) 0.0174(4) Uani 1 1 d . . .
N31 N 1.4356(2) 0.3701(2) 0.62418(19) 0.0170(4) Uani 1 1 d . . .
N41 N 1.7734(2) 0.3988(2) 0.50779(19) 0.0164(4) Uani 1 1 d . . .
F16C F 1.49266(18) 0.91530(16) 0.84762(15) 0.0272(4) Uani 1 1 d . . .
F16B F 1.3208(2) 0.7869(2) 0.87776(16) 0.0442(5) Uani 1 1 d . . .
F16A F 1.2741(2) 0.9730(2) 0.82937(18) 0.0518(6) Uani 1 1 d . . .
F26C F 1.91246(19) 0.92585(18) 0.70353(16) 0.0345(4) Uani 1 1 d . . .
F26B F 1.7034(2) 0.93330(17) 0.73985(15) 0.0291(4) Uani 1 1 d . . .
F26A F 1.7771(2) 1.07537(16) 0.65309(17) 0.0377(4) Uani 1 1 d . . .
F36A F 1.71399(19) 0.37813(18) 0.85046(15) 0.0301(4) Uani 1 1 d . . .
F36B F 1.5071(2) 0.39468(19) 0.88919(15) 0.0338(4) Uani 1 1 d . . .
F36C F 1.5746(3) 0.19374(17) 0.85162(16) 0.0419(5) Uani 1 1 d . . .
F46C F 1.95507(18) 0.37558(16) 0.75779(14) 0.0245(3) Uani 1 1 d . . .
F46B F 2.10246(19) 0.49586(17) 0.69736(16) 0.0311(4) Uani 1 1 d . . .
F46A F 2.1020(2) 0.27448(19) 0.67094(16) 0.0325(4) Uani 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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N11 1.945(2) . ?
Cu1 N1 1.951(2) . ?
Cu1 N31 1.976(2) . ?
Cu1 Cu2 2.9398(5) . ?
Cu2 N41 1.962(2) . ?
Cu2 N2 1.963(2) . ?
Cu2 N21 1.987(2) . ?
C1 N2 1.331(3) . ?
C1 C2 1.387(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.367(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(4) . ?
C3 H3A 0.9500 . ?
C4 N1 1.331(3) . ?
C4 H4A 0.9500 . ?
C13 N11 1.345(3) . ?
C13 C44 1.373(4) 2_866 ?
C13 C16 1.493(4) . ?
C16 F16A 1.331(3) . ?
C16 F16C 1.330(3) . ?
C16 F16B 1.346(3) . ?
C23 N21 1.348(3) . ?
C23 C34 1.380(4) 2_866 ?
C23 C26 1.481(3) . ?
C26 F26A 1.335(3) . ?
C26 F26B 1.340(3) . ?
C26 F26C 1.347(3) . ?
C33 N31 1.345(3) . ?
C33 C34 1.388(3) . ?
C33 C36 1.476(4) . ?
C34 C23 1.380(4) 2_866 ?
C34 H34A 0.9500 . ?
C36 F36C 1.332(3) . ?
C36 F36B 1.345(3) . ?
C36 F36A 1.348(3) . ?
C43 N41 1.349(3) . ?
C43 C44 1.376(3) . ?
C43 C46 1.490(4) . ?
C44 C13 1.373(4) 2_866 ?
C44 H44A 0.9500 . ?
C46 F46B 1.340(3) . ?
C46 F46C 1.344(3) . ?
C46 F46A 1.342(3) . ?
N1 N2 1.353(3) . ?
N11 N41 1.354(3) 2_866 ?
N21 N31 1.357(3) 2_866 ?
N31 N21 1.357(3) 2_866 ?
N41 N11 1.354(3) 2_866 ?
