#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:12:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179831 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012744.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_7012744
loop_
_publ_author_name
'Caradoc-Davies, Paula L.'
'Hanton, Lyall R.'
_publ_section_title
;
 Molecular rectangles from metallomacrocycles: development of
 dibenzofuran ligands
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1754
_journal_paper_doi               10.1039/b300761h
_journal_year                    2003
_chemical_formula_moiety         '[Cu2(L)2Cl4].6CHCl3'
_chemical_formula_sum            'C25 H17 Cl11 Cu N2 O S2'
_chemical_formula_weight         879.02
_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                95.549(5)
_cell_angle_beta                 110.840(4)
_cell_angle_gamma                106.598(5)
_cell_formula_units_Z            2
_cell_length_a                   11.050(4)
_cell_length_b                   12.715(5)
_cell_length_c                   13.400(5)
_cell_measurement_reflns_used    6557
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.10
_cell_volume                     1644.4(11)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20408
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        2
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6439
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1409P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2004
_reflns_number_gt                4506
_reflns_number_total             6439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300761h.txt
_cod_data_source_block           Compound_2.6CHCl3
_cod_depositor_comments
;
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_cell_volume        1644.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012744
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
C1 C 0.7914(6) 0.4644(5) 0.2118(5) 0.0311(13) Uani 1 1 d . . .
H1 H 0.8137 0.5414 0.2430 0.037 Uiso 1 1 calc R . .
C2 C 0.8948(6) 0.4199(5) 0.2406(5) 0.0299(13) Uani 1 1 d . . .
H2 H 0.9848 0.4645 0.2925 0.036 Uiso 1 1 calc R . .
C3 C 0.8662(6) 0.3073(5) 0.1924(4) 0.0259(12) Uani 1 1 d . . .
C4 C 0.7324(6) 0.2484(5) 0.1177(5) 0.0315(13) Uani 1 1 d . . .
H4 H 0.7082 0.1728 0.0813 0.038 Uiso 1 1 calc R . .
C5 C 0.6331(6) 0.3004(5) 0.0959(5) 0.0308(13) Uani 1 1 d . . .
H5 H 0.5417 0.2579 0.0454 0.037 Uiso 1 1 calc R . .
C6 C 0.9216(6) 0.1146(5) 0.1508(5) 0.0292(13) Uani 1 1 d . . .
C7 C 0.8912(6) 0.0222(5) 0.1956(5) 0.0327(14) Uani 1 1 d . . .
H7 H 0.9104 0.0328 0.2716 0.039 Uiso 1 1 calc R . .
C8 C 0.8321(6) -0.0871(5) 0.1298(5) 0.0349(14) Uani 1 1 d . . .
H8 H 0.8135 -0.1495 0.1625 0.042 Uiso 1 1 calc R . .
C9 C 0.7999(6) -0.1067(5) 0.0169(5) 0.0313(13) Uani 1 1 d . . .
H9 H 0.7579 -0.1810 -0.0269 0.038 Uiso 1 1 calc R . .
C10 C 0.8307(6) -0.0154(5) -0.0288(5) 0.0282(13) Uani 1 1 d . . .
C11 C 0.8154(6) 0.0027(5) -0.1401(5) 0.0297(13) Uani 1 1 d . . .
C12 C 0.7644(6) -0.0656(5) -0.2436(5) 0.0344(14) Uani 1 1 d . . .
H12 H 0.7295 -0.1451 -0.2540 0.041 Uiso 1 1 calc R . .
C13 C 0.7649(7) -0.0162(5) -0.3322(5) 0.0367(14) Uani 1 1 d . . .
H13 H 0.7287 -0.0625 -0.4035 0.044 Uiso 1 1 calc R . .
C14 C 0.8187(7) 0.1017(5) -0.3169(5) 0.0367(15) Uani 1 1 d . . .
H14 H 0.8192 0.1338 -0.3779 0.044 Uiso 1 1 calc R . .
C15 C 0.8713(6) 0.1722(5) -0.2133(5) 0.0293(13) Uani 1 1 d . . .
C16 C 0.8685(6) 0.1190(5) -0.1262(5) 0.0278(12) Uani 1 1 d . . .
C17 C 0.8920(6) 0.0937(5) 0.0393(5) 0.0267(12) Uani 1 1 d . . .
C18 C 0.8221(6) 0.3678(5) -0.1624(5) 0.0275(12) Uani 1 1 d . . .
C19 C 0.6846(6) 0.2976(5) -0.1886(5) 0.0299(13) Uani 1 1 d . . .
H19 H 0.6548 0.2191 -0.2178 0.036 Uiso 1 1 calc R . .
C20 C 0.5957(6) 0.3460(5) -0.1705(5) 0.0310(13) Uani 1 1 d . . .
H20 H 0.5040 0.2985 -0.1877 0.037 Uiso 1 1 calc R . .
C21 C 0.7630(6) 0.5212(5) -0.1021(4) 0.0278(12) Uani 1 1 d . . .
H21 H 0.7909 0.5990 -0.0708 0.033 Uiso 1 1 calc R . .
C22 C 0.8592(6) 0.4806(5) -0.1165(5) 0.0275(12) Uani 1 1 d . . .
H22 H 0.9513 0.5298 -0.0951 0.033 Uiso 1 1 calc R . .
N1 N 0.6599(5) 0.4062(4) 0.1422(4) 0.0277(11) Uani 1 1 d . . .
N2 N 0.6303(5) 0.4562(4) -0.1301(4) 0.0272(10) Uani 1 1 d . . .
O1 O 0.9145(4) 0.1762(3) -0.0193(3) 0.0287(9) Uani 1 1 d . . .
S1 S 1.00232(16) 0.25330(12) 0.23222(12) 0.0329(4) Uani 1 1 d . . .
S2 S 0.94616(16) 0.31883(13) -0.18819(13) 0.0332(4) Uani 1 1 d . . .
Cl1 Cl 0.63678(15) 0.62783(11) 0.08351(12) 0.0300(3) Uani 1 1 d . . .
Cl2 Cl 0.43441(15) 0.34620(12) 0.22168(12) 0.0325(4) Uani 1 1 d . . .
Cu1 Cu 0.50964(7) 0.47160(5) 0.12589(6) 0.0259(2) Uani 1 1 d . . .
C23 C 1.3628(8) 0.6099(8) 0.5046(6) 0.063(2) Uani 1 1 d . . .
H23 H 1.4303 0.5993 0.5724 0.076 Uiso 1 1 calc R . .
Cl11 Cl 1.2064(3) 0.5921(4) 0.5203(3) 0.1467(17) Uani 1 1 d . . .
Cl12 Cl 1.4279(4) 0.7454(2) 0.4901(2) 0.1051(11) Uani 1 1 d . . .
Cl13 Cl 1.3379(3) 0.50982(18) 0.39272(16) 0.0713(7) Uani 1 1 d . . .
C24A C 1.4190(10) -0.0725(8) 1.7285(6) 0.054(3) Uani 0.766(8) 1 d PDU A 1
H24A H 1.4743 -0.1218 1.7255 0.065 Uiso 0.766(8) 1 calc PR A 1
Cl21 Cl 1.2468(12) -0.1517(11) 1.6931(10) 0.422(8) Uani 0.766(8) 1 d PDU A 1
Cl22 Cl 1.4066(6) 0.0059(3) 1.6269(3) 0.1097(19) Uani 0.766(8) 1 d PDU A 1
Cl23 Cl 1.4869(3) 0.0163(2) 1.8602(2) 0.0498(10) Uani 0.766(8) 1 d PDU A 1
C24 C 1.388(6) -0.070(3) 1.743(2) 0.257(13) Uani 0.234(8) 1 d PDU A 2
H24 H 1.3073 -0.0978 1.7630 0.308 Uiso 0.234(8) 1 calc PR A 2
Cl24 Cl 1.419(3) -0.190(3) 1.7222(19) 0.278(12) Uani 0.234(8) 1 d PDU A 2
Cl25 Cl 1.317(3) -0.023(3) 1.6315(15) 0.244(12) Uani 0.234(8) 1 d PDU A 2
Cl26 Cl 1.500(3) 0.027(3) 1.8587(18) 0.253(12) Uani 0.234(8) 1 d PDU A 2
C25 C 0.8561(15) -0.2393(11) 0.396(2) 0.126(6) Uani 0.499(10) 1 d PDU B 3
H25 H 0.8443 -0.2485 0.3181 0.151 Uiso 0.499(10) 1 calc PR B 3
Cl31 Cl 0.9787(9) -0.2960(7) 0.4702(6) 0.108(3) Uani 0.499(10) 1 d PDU B 3
Cl32 Cl 0.7004(9) -0.3074(10) 0.4057(12) 0.147(4) Uani 0.499(10) 1 d PDU B 3
Cl33 Cl 0.9298(9) -0.0970(6) 0.4630(6) 0.121(3) Uani 0.499(10) 1 d PDU . 3
C25A C 0.8592(14) -0.2316(12) 0.482(2) 0.242(10) Uani 0.501(10) 1 d PDU B 4
H25A H 0.8847 -0.2116 0.5622 0.290 Uiso 0.501(10) 1 calc PR B 4
Cl34 Cl 0.9779(15) -0.2467(18) 0.4489(17) 0.301(9) Uani 0.501(10) 1 d PDU B 4
Cl35 Cl 0.6994(13) -0.3585(14) 0.4045(14) 0.231(7) Uani 0.501(10) 1 d PDU B 4
Cl36 Cl 0.7881(19) -0.1384(14) 0.4051(13) 0.293(8) Uani 0.501(10) 1 d PDU B 4
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'
S S 0.1246 0.1234 '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
N1 C1 C2 124.3(5) . . ?
C1 C2 C3 119.2(5) . . ?
C4 C3 C2 116.7(5) . . ?
C4 C3 S1 125.7(4) . . ?
C2 C3 S1 117.6(4) . . ?
C3 C4 C5 119.8(5) . . ?
N1 C5 C4 123.4(5) . . ?
C7 C6 C17 117.1(5) . . ?
C7 C6 S1 121.7(5) . . ?
C17 C6 S1 121.2(4) . . ?
C6 C7 C8 120.4(6) . . ?
C9 C8 C7 121.8(6) . . ?
C10 C9 C8 118.4(5) . . ?
C9 C10 C17 118.8(5) . . ?
C9 C10 C11 136.3(5) . . ?
C17 C10 C11 104.9(5) . . ?
C12 C11 C16 119.4(6) . . ?
C12 C11 C10 135.8(6) . . ?
C16 C11 C10 104.7(5) . . ?
C11 C12 C13 119.3(6) . . ?
C12 C13 C14 120.6(6) . . ?
C15 C14 C13 121.1(6) . . ?
C14 C15 C16 116.5(5) . . ?
C14 C15 S2 123.1(5) . . ?
C16 C15 S2 120.3(4) . . ?
O1 C16 C11 113.0(5) . . ?
O1 C16 C15 123.9(5) . . ?
C11 C16 C15 123.1(5) . . ?
O1 C17 C6 124.8(5) . . ?
O1 C17 C10 111.7(5) . . ?
C6 C17 C10 123.5(5) . . ?
C22 C18 C19 117.5(5) . . ?
C22 C18 S2 119.0(4) . . ?
C19 C18 S2 123.5(4) . . ?
C20 C19 C18 118.3(5) . . ?
N2 C20 C19 124.1(5) . . ?
N2 C21 C22 123.3(5) . . ?
C21 C22 C18 119.9(5) . . ?
C5 N1 C1 116.6(5) . . ?
C5 N1 Cu1 122.2(4) . . ?
C1 N1 Cu1 120.7(4) . . ?
C20 N2 C21 116.7(5) . . ?
C20 N2 Cu1 123.0(4) . 2_665 ?
C21 N2 Cu1 119.9(4) . 2_665 ?
C16 O1 C17 105.6(4) . . ?
C3 S1 C6 101.9(3) . . ?
C15 S2 C18 103.1(3) . . ?
Cu1 Cl1 Cu1 87.95(5) . 2_665 ?
N1 Cu1 N2 172.84(18) . 2_665 ?
N1 Cu1 Cl2 87.18(14) . . ?
N2 Cu1 Cl2 89.68(14) 2_665 . ?
N1 Cu1 Cl1 88.94(14) . . ?
N2 Cu1 Cl1 92.10(14) 2_665 . ?
Cl2 Cu1 Cl1 162.09(6) . . ?
N1 Cu1 Cl1 94.82(14) . 2_665 ?
N2 Cu1 Cl1 92.22(14) 2_665 2_665 ?
Cl2 Cu1 Cl1 105.70(6) . 2_665 ?
Cl1 Cu1 Cl1 92.05(5) . 2_665 ?
Cl12 C23 Cl13 111.5(5) . . ?
Cl12 C23 Cl11 108.9(5) . . ?
Cl13 C23 Cl11 110.9(5) . . ?
Cl21 C24A Cl22 101.9(7) . . ?
Cl21 C24A Cl23 109.4(7) . . ?
Cl22 C24A Cl23 111.2(5) . . ?
Cl24 C24 Cl26 117.1(17) . . ?
Cl24 C24 Cl25 116.6(17) . . ?
Cl26 C24 Cl25 117.4(17) . . ?
Cl32 C25 Cl33 113.2(12) . . ?
Cl32 C25 Cl31 108.4(11) . . ?
Cl33 C25 Cl31 102.7(10) . . ?
C25 Cl33 Cl33 166.5(9) . 2_756 ?
Cl34 C25A Cl36 108.6(14) . . ?
Cl34 C25A Cl35 108.2(14) . . ?
Cl36 C25A Cl35 93.4(10) . . ?
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
C1 N1 1.347(7) . ?
C1 C2 1.368(8) . ?
C2 C3 1.410(8) . ?
C3 C4 1.385(8) . ?
C3 S1 1.763(6) . ?
C4 C5 1.397(8) . ?
C5 N1 1.327(7) . ?
C6 C7 1.381(8) . ?
C6 C17 1.390(8) . ?
C6 S1 1.770(6) . ?
C7 C8 1.404(8) . ?
C8 C9 1.403(9) . ?
C9 C10 1.378(8) . ?
C10 C17 1.412(7) . ?
C10 C11 1.488(8) . ?
C11 C12 1.388(8) . ?
C11 C16 1.392(8) . ?
C12 C13 1.397(9) . ?
C13 C14 1.410(9) . ?
C14 C15 1.399(8) . ?
C15 C16 1.409(8) . ?
C15 S2 1.753(6) . ?
C16 O1 1.380(7) . ?
C17 O1 1.389(7) . ?
C18 C22 1.385(8) . ?
C18 C19 1.419(8) . ?
C18 S2 1.780(6) . ?
C19 C20 1.375(8) . ?
C20 N2 1.342(7) . ?
C21 N2 1.353(7) . ?
C21 C22 1.369(8) . ?
N1 Cu1 2.016(5) . ?
N2 Cu1 2.025(5) 2_665 ?
Cl1 Cu1 2.3309(16) . ?
Cl1 Cu1 2.6466(18) 2_665 ?
Cl2 Cu1 2.2976(17) . ?
Cu1 N2 2.025(5) 2_665 ?
Cu1 Cl1 2.6466(18) 2_665 ?
C23 Cl12 1.727(10) . ?
C23 Cl13 1.755(8) . ?
C23 Cl11 1.768(9) . ?
C24A Cl21 1.741(12) . ?
C24A Cl22 1.752(9) . ?
C24A Cl23 1.773(8) . ?
C24 Cl24 1.678(16) . ?
C24 Cl26 1.682(17) . ?
C24 Cl25 1.684(16) . ?
C25 Cl32 1.746(15) . ?
C25 Cl33 1.750(14) . ?
C25 Cl31 1.754(15) . ?
Cl33 Cl33 2.393(15) 2_756 ?
C25A Cl34 1.576(18) . ?
C25A Cl36 1.808(18) . ?
C25A Cl35 1.882(18) . ?
