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#$Date: 2016-03-26 00:06:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180060 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/06/7050683.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_7050683
loop_
_publ_author_name
'Naskar, Jnan P.'
'Chowdhury, Shubhamoy'
'Drew, Michael G. B.'
'Datta, Dipankar'
_publ_section_title
;
 Chemistry of the copper(I)--water bond. Some new observations
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              170
_journal_paper_doi               10.1039/b105443k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C10 H12 B Cu F4 N2 O'
_chemical_formula_weight         326.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.08(2)
_cell_length_b                   9.895(14)
_cell_length_c                   8.700(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1298(3)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2611
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   'DIFABS Walker and Stuart, (1983)'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_coef       0.001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1248
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1269P)²+0.8178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                990
_reflns_number_total             1248
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b105443k.txt
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1269P)^2^+0.8178P] 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^)+(0.1269P)^2^+0.8178P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7050683
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73333(8) 0.23546(14) 0.2496(2) 0.0559(6) Uani 1 d . . .
C2 C 0.6881(7) -0.0186(13) 0.3848(13) 0.048(3) Uani 1 d . . .
N1 N 0.7486(5) 0.0766(11) 0.3730(11) 0.043(2) Uani 1 d . . .
C10 C 0.8248(6) 0.0653(10) 0.4647(10) 0.037(2) Uani 1 d . . .
C9 C 0.8920(8) 0.1624(15) 0.4546(13) 0.060(3) Uani 1 d . . .
H4 H 0.8871 0.2338 0.3855 0.071 Uiso 1 calc R . .
C8 C 0.9653(8) 0.1512(14) 0.5478(15) 0.063(3) Uani 1 d . . .
H5 H 1.0094 0.2168 0.5443 0.076 Uiso 1 calc R . .
C7 C 0.9735(7) 0.0413(17) 0.6479(16) 0.067(3) Uani 1 d . . .
H6 H 1.0249 0.0327 0.7063 0.081 Uiso 1 calc R . .
C6 C 0.9094(7) -0.0522(14) 0.6620(15) 0.061(3) Uani 1 d . . .
H7 H 0.9163 -0.1225 0.7319 0.073 Uiso 1 calc R . .
C5 C 0.8323(7) -0.0452(10) 0.5729(10) 0.038(2) Uani 1 d . . .
N4 N 0.7629(6) -0.1351(11) 0.5894(10) 0.041(2) Uani 1 d . . .
C21 C 0.6090(9) -0.0101(17) 0.2828(17) 0.073(4) Uani 1 d . . .
H11A H 0.6032 -0.0927 0.2257 0.088 Uiso 1 calc R . .
H11B H 0.6160 0.0642 0.2129 0.088 Uiso 1 calc R . .
H11C H 0.5568 0.0035 0.3441 0.088 Uiso 1 calc R . .
C3 C 0.6957(6) -0.1293(12) 0.4919(12) 0.045(2) Uani 1 d . . .
C31 C 0.6221(10) -0.2319(15) 0.506(2) 0.071(4) Uani 1 d . . .
H12A H 0.6091 -0.2687 0.4060 0.085 Uiso 1 calc R . .
H12B H 0.5700 -0.1890 0.5463 0.085 Uiso 1 calc R . .
H12C H 0.6404 -0.3033 0.5733 0.085 Uiso 1 calc R . .
O100 O 0.7068(8) 0.3680(15) 0.4629(13) 0.091(3) Uani 1 d . . .
B1 B 0.6401(11) 0.143(3) 0.806(2) 0.087(6) Uani 1 d . . .
F1 F 0.6043(8) 0.0745(15) 0.6845(16) 0.142(6) Uani 1 d . . .
F2 F 0.6982(18) 0.079(2) 0.892(3) 0.236(13) Uani 1 d . . .
F3 F 0.5837(8) 0.2066(18) 0.888(2) 0.163(7) Uani 1 d . . .
F4 F 0.6952(17) 0.227(3) 0.740(3) 0.245(15) 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'
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'
Cu Cu 0.3201 1.2651 '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'
F F 0.0171 0.0103 '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
N4 Cu1 N1 164.4(4) 3_654 . ?
N4 Cu1 O100 102.3(4) 3_654 . ?
N1 Cu1 O100 92.1(5) . . ?
N1 C2 C3 122.6(9) . . ?
N1 C2 C21 118.0(10) . . ?
C3 C2 C21 119.4(9) . . ?
C2 N1 C10 117.8(9) . . ?
C2 N1 Cu1 123.2(7) . . ?
C10 N1 Cu1 118.9(7) . . ?
C9 C10 N1 120.1(9) . . ?
C9 C10 C5 120.2(9) . . ?
N1 C10 C5 119.7(8) . . ?
C8 C9 C10 119.3(11) . . ?
C9 C8 C7 120.1(11) . . ?
C6 C7 C8 121.9(11) . . ?
C7 C6 C5 120.9(11) . . ?
N4 C5 C6 122.7(9) . . ?
N4 C5 C10 119.6(8) . . ?
C6 C5 C10 117.6(9) . . ?
C3 N4 C5 119.1(9) . . ?
C3 N4 Cu1 121.6(8) . 3_645 ?
C5 N4 Cu1 119.3(7) . 3_645 ?
N4 C3 C2 120.5(10) . . ?
N4 C3 C31 118.9(11) . . ?
C2 C3 C31 120.3(10) . . ?
F3 B1 F2 112(2) . . ?
F3 B1 F4 111(3) . . ?
F2 B1 F4 98(2) . . ?
F3 B1 F1 114.3(15) . . ?
F2 B1 F1 118(2) . . ?
F4 B1 F1 103.0(19) . . ?
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 N4 1.894(9) 3_654 ?
Cu1 N1 1.917(10) . ?
Cu1 O100 2.307(14) . ?
C2 N1 1.316(15) . ?
C2 C3 1.443(16) . ?
C2 C21 1.488(17) . ?
N1 C10 1.402(12) . ?
C10 C9 1.399(17) . ?
C10 C5 1.447(13) . ?
C9 C8 1.375(16) . ?
C8 C7 1.40(2) . ?
C7 C6 1.344(18) . ?
C6 C5 1.398(15) . ?
C5 N4 1.381(14) . ?
N4 C3 1.323(14) . ?
N4 Cu1 1.894(9) 3_645 ?
C3 C31 1.508(16) . ?
B1 F3 1.27(2) . ?
B1 F2 1.31(3) . ?
B1 F4 1.31(3) . ?
B1 F1 1.37(2) . ?
