#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:21:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010873.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_7010873
loop_
_publ_author_name
'Yuan, Rong-Xin'
'Xiong, Ren-Gen'
'Abrahams, Brendan F.'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
'Che, Chi-Ming'
'You, Xiao-Zeng'
_publ_section_title
;
 A Cu(I) coordination polymer employing a nonsteroidal aromatase
 inhibitor letrozole as a building block†
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2071
_journal_paper_doi               10.1039/b104880p
_journal_year                    2001
_chemical_formula_sum            'C18 H12 B Cl3 Cu F4 N5'
_chemical_formula_weight         555.03
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   8.9646(3)
_cell_length_b                   22.8924(9)
_cell_length_c                   23.9497(9)
_cell_measurement_reflns_used    6867
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.70
_cell_volume                     4915.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44209
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7792
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0055(9)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5644
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.1691P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.2814
_reflns_number_gt                3092
_reflns_number_total             5644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104880p.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

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 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7010873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.00278(8) 0.22061(3) 0.42177(3) 0.0229(3) Uani 1 1 d . . .
N1 N -0.1553(6) 0.27283(19) 0.45839(18) 0.0242(11) Uani 1 1 d . . .
N2 N -0.3467(5) 0.2928(2) 0.51556(19) 0.0244(11) Uani 1 1 d . . .
N3 N -0.2193(5) 0.32541(18) 0.44464(17) 0.0201(10) Uani 1 1 d . . .
N4 N -0.4027(6) 0.2492(2) 0.1448(2) 0.0300(12) Uani 1 1 d . . .
N5 N -0.4005(7) 0.6436(2) 0.4164(2) 0.0334(13) Uani 1 1 d . . .
C1 C -0.2358(7) 0.2556(3) 0.5010(2) 0.0277(13) Uani 1 1 d . . .
H1A H -0.2178 0.2199 0.5201 0.033 Uiso 1 1 calc R . .
C2 C -0.3337(6) 0.3357(3) 0.4790(2) 0.0242(12) Uani 1 1 d . . .
H2A H -0.3965 0.3691 0.4774 0.029 Uiso 1 1 calc R . .
C3 C -0.1640(7) 0.3594(2) 0.3964(2) 0.0215(12) Uani 1 1 d . . .
H3A H -0.0525 0.3592 0.3979 0.026 Uiso 1 1 calc R . .
C4 C -0.2118(6) 0.3305(2) 0.3411(2) 0.0208(12) Uani 1 1 d . . .
C5 C -0.3145(7) 0.2861(3) 0.3386(2) 0.0311(14) Uani 1 1 d . . .
H5A H -0.3547 0.2701 0.3720 0.037 Uiso 1 1 calc R . .
C6 C -0.3590(8) 0.2647(3) 0.2869(3) 0.0352(15) Uani 1 1 d . . .
H6A H -0.4305 0.2341 0.2849 0.042 Uiso 1 1 calc R . .
C7 C -0.2996(7) 0.2877(3) 0.2386(2) 0.0289(14) Uani 1 1 d . . .
C8 C -0.1955(8) 0.3322(3) 0.2408(2) 0.0317(14) Uani 1 1 d . . .
H8A H -0.1553 0.3478 0.2073 0.038 Uiso 1 1 calc R . .
C9 C -0.1498(7) 0.3540(3) 0.2918(2) 0.0310(14) Uani 1 1 d . . .
H9A H -0.0778 0.3844 0.2937 0.037 Uiso 1 1 calc R . .
C10 C -0.2155(6) 0.4224(2) 0.4007(2) 0.0205(12) Uani 1 1 d . . .
C11 C -0.3464(7) 0.4403(3) 0.3763(3) 0.0352(15) Uani 1 1 d . . .
H11A H -0.4049 0.4134 0.3556 0.042 Uiso 1 1 calc R . .
C12 C -0.3935(8) 0.4981(3) 0.3819(3) 0.0376(16) Uani 1 1 d . . .
H12A H -0.4839 0.5107 0.3651 0.045 Uiso 1 1 calc R . .
C13 C -0.3081(7) 0.5365(2) 0.4120(2) 0.0271(13) Uani 1 1 d . . .
C14 C -0.1794(8) 0.5198(3) 0.4368(3) 0.0372(16) Uani 1 1 d . . .
H14A H -0.1224 0.5470 0.4578 0.045 Uiso 1 1 calc R . .
C15 C -0.1308(8) 0.4618(3) 0.4314(3) 0.0365(16) Uani 1 1 d . . .
H15A H -0.0406 0.4496 0.4486 0.044 Uiso 1 1 calc R . .
C16 C -0.3542(7) 0.2664(3) 0.1858(3) 0.0314(14) Uani 1 1 d . . .
C17 C -0.3576(8) 0.5971(3) 0.4156(3) 0.0334(15) Uani 1 1 d . . .
B1 B 0.2761(12) 0.3897(4) 0.4202(3) 0.047(2) Uani 1 1 d . . .
F1 F 0.1621(4) 0.37070(18) 0.45615(17) 0.0472(11) Uani 1 1 d . . .
F2 F 0.3712(5) 0.3459(2) 0.40737(19) 0.0544(12) Uani 1 1 d . . .
F3 F 0.3472(9) 0.4351(3) 0.4453(3) 0.141(4) Uani 1 1 d . . .
F4 F 0.2025(8) 0.4066(3) 0.3709(2) 0.115(3) Uani 1 1 d . . .
Cl1 Cl -0.7871(9) 0.5609(3) 0.4011(3) 0.234(3) Uiso 1 1 d D . .
C18 C -0.8287(19) 0.6304(8) 0.3760(6) 0.156(11) Uani 0.70 1 d PD A 1
H18A H -0.7417 0.6563 0.3846 0.188 Uiso 0.70 1 calc PR A 1
Cl2 Cl -0.9828(7) 0.6587(3) 0.4105(4) 0.171(4) Uani 0.70 1 d PD A 1
Cl3 Cl -0.8501(13) 0.6287(4) 0.3034(4) 0.247(5) Uani 0.70 1 d PD A 1
C18' C -0.842(4) 0.5303(9) 0.3382(10) 0.15(2) Uiso 0.30 1 d PD A 2
H18B H -0.8477 0.4877 0.3473 0.180 Uiso 0.30 1 calc PR A 2
Cl2' Cl -0.734(4) 0.5312(15) 0.2775(12) 0.38(3) Uani 0.30 1 d PD A 2
Cl3' Cl -0.996(2) 0.5402(13) 0.2920(13) 0.262(13) Uani 0.30 1 d PD A 2
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'
Cl Cl 0.1484 0.1585 '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
N4 Cu1 N5 116.9(2) 6_656 8 ?
N4 Cu1 N2 111.7(2) 6_656 4_556 ?
N5 Cu1 N2 102.6(2) 8 4_556 ?
N4 Cu1 N1 117.46(19) 6_656 . ?
N5 Cu1 N1 103.0(2) 8 . ?
N2 Cu1 N1 103.27(18) 4_556 . ?
C1 N1 N3 102.8(5) . . ?
C1 N1 Cu1 122.5(4) . . ?
N3 N1 Cu1 134.2(3) . . ?
C2 N2 C1 103.5(5) . . ?
C2 N2 Cu1 131.1(4) . 4_456 ?
C1 N2 Cu1 125.4(4) . 4_456 ?
C2 N3 N1 109.1(4) . . ?
C2 N3 C3 130.3(5) . . ?
N1 N3 C3 120.5(4) . . ?
C16 N4 Cu1 176.1(5) . 6_556 ?
C17 N5 Cu1 171.9(6) . 8_565 ?
N1 C1 N2 114.5(5) . . ?
N2 C2 N3 110.1(5) . . ?
N3 C3 C10 110.2(4) . . ?
N3 C3 C4 110.6(4) . . ?
C10 C3 C4 112.4(4) . . ?
C5 C4 C9 120.7(5) . . ?
C5 C4 C3 122.7(5) . . ?
C9 C4 C3 116.5(5) . . ?
C4 C5 C6 119.5(5) . . ?
C7 C6 C5 120.1(6) . . ?
C6 C7 C8 120.7(5) . . ?
C6 C7 C16 118.3(6) . . ?
C8 C7 C16 120.9(5) . . ?
C9 C8 C7 120.1(6) . . ?
C8 C9 C4 119.0(6) . . ?
C11 C10 C15 119.8(5) . . ?
C11 C10 C3 121.0(5) . . ?
C15 C10 C3 119.1(5) . . ?
C10 C11 C12 120.1(6) . . ?
C13 C12 C11 119.3(6) . . ?
C14 C13 C12 121.6(6) . . ?
C14 C13 C17 120.2(6) . . ?
C12 C13 C17 118.2(6) . . ?
C13 C14 C15 119.5(6) . . ?
C10 C15 C14 119.6(6) . . ?
N4 C16 C7 177.5(7) . . ?
N5 C17 C13 176.7(7) . . ?
F2 B1 F3 111.8(9) . . ?
F2 B1 F4 108.0(6) . . ?
F3 B1 F4 112.4(8) . . ?
F2 B1 F1 111.6(7) . . ?
F3 B1 F1 107.8(6) . . ?
F4 B1 F1 105.0(8) . . ?
C18 Cl1 C18' 90.5(11) . . ?
Cl1 C18 Cl3 110.2(11) . . ?
Cl1 C18 Cl2 110.3(9) . . ?
Cl3 C18 Cl2 113.2(10) . . ?
Cl1 C18' Cl2' 124(2) . . ?
Cl1 C18' Cl3' 135(3) . . ?
Cl2' C18' Cl3' 84.7(16) . . ?
C18' Cl2' Cl3' 48.3(10) . . ?
C18' Cl3' Cl2' 47.1(9) . . ?
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 1.921(5) 6_656 ?
Cu1 N5 1.992(5) 8 ?
Cu1 N2 2.041(5) 4_556 ?
Cu1 N1 2.051(5) . ?
N1 C1 1.311(7) . ?
N1 N3 1.374(6) . ?
N2 C2 1.322(7) . ?
N2 C1 1.355(7) . ?
N2 Cu1 2.041(5) 4_456 ?
N3 C2 1.336(7) . ?
N3 C3 1.478(7) . ?
N4 C16 1.144(7) . ?
N4 Cu1 1.921(5) 6_556 ?
N5 C17 1.131(8) . ?
N5 Cu1 1.992(5) 8_565 ?
C3 C10 1.518(7) . ?
C3 C4 1.541(7) . ?
C4 C5 1.373(8) . ?
C4 C9 1.411(8) . ?
C5 C6 1.391(8) . ?
C6 C7 1.379(9) . ?
C7 C8 1.382(9) . ?
C7 C16 1.441(8) . ?
C8 C9 1.382(8) . ?
C10 C11 1.373(8) . ?
C10 C15 1.390(8) . ?
C11 C12 1.394(9) . ?
C12 C13 1.371(9) . ?
C13 C14 1.354(9) . ?
C13 C17 1.458(9) . ?
C14 C15 1.401(8) . ?
B1 F2 1.351(10) . ?
B1 F3 1.359(10) . ?
B1 F4 1.406(10) . ?
B1 F1 1.405(10) . ?
Cl1 C18 1.743(14) . ?
Cl1 C18' 1.731(18) . ?
C18 Cl3 1.750(15) . ?
C18 Cl2 1.736(15) . ?
C18' Cl2' 1.75(2) . ?
C18' Cl3' 1.781(18) . ?
Cl2' Cl3' 2.38(4) . ?
