#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/74/2007432.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007432
loop_
_publ_author_name
'Jin, Qiong-Hua'
'Long, De-Liang'
'Wang, Yu-Xian'
'Xin, Xin-Quan'
_publ_section_title
Di-μ-bromo-1:2κ⁴Br-bis(quinoline)-1κN,2κN-bis(triphenylphosphine)-1κP,2κP-dicopper(I)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              948
_journal_page_last               949
_journal_paper_doi               10.1107/S0108270198000997
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu2 Br2 (C9 H7 N1)2 (C18 H15 P1)2]'
_chemical_formula_moiety         'C54 H44 Br2 Cu2 N2 P2'
_chemical_formula_sum            'C54 H44 Br2 Cu2 N2 P2'
_chemical_formula_weight         1069.76
_chemical_name_systematic
;
 Bis(quinoline)-1\kN;2\kN-di-(-bromine-1:2κ⁴Br-
bis(triphenylphosphine)-1\kP;2\kP-di-copper(1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.823(4)
_cell_length_b                   18.170(2)
_cell_length_c                   11.429(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.95
_cell_measurement_theta_min      4.92
_cell_volume                     4824.9(13)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       θ-2θ
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4909
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.64
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.00197(8)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4270
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0351P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .072
_reflns_number_observed          2575
_reflns_number_total             4270
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1096.cif
_cod_data_source_block           fr1096
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0351P)^2^] 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^)+(0.0351P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4825(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Br .20663(2) .27812(2) .83425(4) .03952(14) Uani d . 1 . Br
Cu .19668(2) .28464(3) 1.04596(5) .0405(2) Uani d . 1 . Cu
P .12448(4) .22249(6) 1.07008(10) .0359(3) Uani d . 1 . P
N .2111(2) .3909(2) 1.1139(3) .0441(9) Uani d . 1 . N
C1 .1147(2) .1269(2) 1.0148(4) .0428(11) Uani d . 1 . C
C2 .1370(2) .1079(3) .9239(4) .0613(14) Uani d . 1 . C
H2 .1580 .1421 .8969 .078(4) Uiso calc R 1 . H
C3 .1280(3) .0377(3) .8733(5) .083(2) Uani d . 1 . C
H3 .1429 .0248 .8119 .078(4) Uiso calc R 1 . H
C4 .0974(3) -.0126(3) .9134(6) .080(2) Uani d . 1 . C
H4 .0910 -.0594 .8783 .078(4) Uiso calc R 1 . H
C5 .0763(3) .0054(3) 1.0039(6) .082(2) Uani d . 1 . C
H5 .0562 -.0295 1.0318 .078(4) Uiso calc R 1 . H
C6 .0845(2) .0747(3) 1.0548(5) .0643(14) Uani d . 1 . C
H6 .0696 .0867 1.1166 .078(4) Uiso calc R 1 . H
C7 .1278(2) .2148(2) 1.2322(4) .0375(10) Uani d . 1 . C
C8 .1804(2) .1992(3) 1.3222(4) .0562(13) Uani d . 1 . C
H8 .2124 .1919 1.2993 .078(4) Uiso calc R 1 . H
C9 .1856(2) .1945(3) 1.4471(4) .068(2) Uani d . 1 . C
H9 .2212 .1835 1.5070 .078(4) Uiso calc R 1 . H
C10 .1398(2) .2056(3) 1.4834(4) .0568(13) Uani d . 1 . C
H10 .1440 .2027 1.5674 .078(4) Uiso calc R 1 . H
C11 .0879(2) .2212(3) 1.3957(4) .0596(13) Uani d . 1 . C
H11 .0563 .2293 1.4199 .078 Uiso calc R 1 . H
C12 .0813(2) .2249(3) 1.2711(4) .0534(12) Uani d . 1 . C
H12 .0452 .2345 1.2120 .078(4) Uiso calc R 1 . H
C13 .0536(2) .2641(2) .9915(4) .0431(11) Uani d . 1 . C
C14 .0074(2) .2282(3) .9071(4) .0569(13) Uani d . 1 . C
H14 .0105 .1788 .8893 .078(4) Uiso calc R 1 . H
C15 -.0434(2) .2648(4) .8490(5) .077(2) Uani d . 1 . C
H15 -.0741 .2402 .7907 .078(4) Uiso calc R 1 . H
C16 -.0492(2) .3357(4) .8754(6) .088(2) Uani d . 1 . C
H16 -.0840 .3597 .8367 .078(4) Uiso calc R 1 . H
C17 -.0044(3) .3724(3) .9585(6) .092(2) Uani d . 1 . C
H17 -.0088 .4216 .9759 .078(4) Uiso calc R 1 . H
C18 .0480(2) .3378(3) 1.0180(5) .074(2) Uani d . 1 . C
H18 .0787 .3633 1.0744 .078(4) Uiso calc R 1 . H
C19 .2463(2) .3993(3) 1.2300(4) .0556(13) Uani d . 1 . C
H19 .2640 .3575 1.2736 .078(4) Uiso calc R 1 . H
C20 .2587(2) .4665(3) 1.2918(5) .073(2) Uani d . 1 . C
H20 .2836 .4688 1.3746 .078(4) Uiso calc R 1 . H
C21 .2349(2) .5270(3) 1.2319(5) .068(2) Uani d . 1 . C
H21 .2432 .5721 1.2727 .078(4) Uiso calc R 1 . H
C22 .1976(2) .5238(2) 1.1080(5) .0537(13) Uani d . 1 . C
C23 .1705(3) .5846(3) 1.0389(6) .077(2) Uani d . 1 . C
H23 .1775 .6309 1.0757 .078(4) Uiso calc R 1 . H
C24 .1346(3) .5782(3) .9208(7) .094(2) Uani d . 1 . C
H24 .1179 .6200 .8757 .078(4) Uiso calc R 1 . H
C25 .1218(3) .5077(3) .8636(5) .089(2) Uani d . 1 . C
H25 .0959 .5035 .7820 .078(4) Uiso calc R 1 . H
C26 .1473(2) .4460(3) .9281(5) .0654(15) Uani d . 1 . C
H26 .1389 .4000 .8905 .078(4) Uiso calc R 1 . H
C27 .1858(2) .4526(2) 1.0504(4) .0436(11) Uani d . 1 . C
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 '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_site_symmetry_3
_geom_angle
Cu Br Cu 7_557 84.17(2)
N Cu P . 118.05(10)
N Cu Br . 110.03(10)
P Cu Br . 116.90(4)
N Cu Br 7_557 102.04(11)
P Cu Br 7_557 110.59(4)
Br Cu Br 7_557 95.83(2)
C7 P C13 . 102.8(2)
C7 P C1 . 103.3(2)
C13 P C1 . 103.5(2)
C7 P Cu . 114.51(13)
C13 P Cu . 114.05(14)
C1 P Cu . 117.00(14)
C19 N C27 . 117.4(4)
C19 N Cu . 116.9(3)
C27 N Cu . 125.7(3)
C2 C1 C6 . 119.0(4)
C2 C1 P . 117.1(3)
C6 C1 P . 123.8(3)
C1 C2 C3 . 119.7(5)
C4 C3 C2 . 120.1(5)
C5 C4 C3 . 120.4(5)
C4 C5 C6 . 120.4(5)
C5 C6 C1 . 120.4(5)
C8 C7 C12 . 117.7(4)
C8 C7 P . 117.7(3)
C12 C7 P . 124.6(3)
C7 C8 C9 . 120.1(4)
C10 C9 C8 . 121.4(4)
C11 C10 C9 . 119.1(4)
C10 C11 C12 . 120.7(4)
C11 C12 C7 . 121.1(4)
C14 C13 C18 . 119.0(4)
C14 C13 P . 124.6(4)
C18 C13 P . 116.3(4)
C15 C14 C13 . 120.5(5)
C16 C15 C14 . 120.6(6)
C15 C16 C17 . 120.2(6)
C16 C17 C18 . 121.0(6)
C17 C18 C13 . 118.6(5)
N C19 C20 . 124.3(5)
C21 C20 C19 . 119.3(5)
C20 C21 C22 . 120.6(5)
C23 C22 C21 . 124.1(5)
C23 C22 C27 . 118.5(5)
C21 C22 C27 . 117.4(4)
C24 C23 C22 . 121.6(5)
C23 C24 C25 . 120.3(5)
C26 C25 C24 . 120.3(5)
C25 C26 C27 . 119.6(5)
N C27 C26 . 119.2(4)
N C27 C22 . 121.1(4)
C26 C27 C22 . 119.7(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br Cu . 2.5200(7) ?
Br Cu 7_557 2.5731(7) ?
Cu N . 2.065(3) ?
Cu P . 2.2160(12) ?
Cu Br 7_557 2.5731(7) ?
P C7 . 1.830(4) ?
P C13 . 1.833(4) ?
P C1 . 1.834(4) ?
N C19 . 1.315(5) ?
N C27 . 1.363(5) ?
C1 C2 . 1.382(5) ?
C1 C6 . 1.384(6) ?
C2 C3 . 1.386(6) ?
C3 C4 . 1.367(7) ?
C4 C5 . 1.353(7) ?
C5 C6 . 1.373(6) ?
C7 C8 . 1.377(6) ?
C7 C12 . 1.386(5) ?
C8 C9 . 1.390(6) ?
C9 C10 . 1.356(6) ?
C10 C11 . 1.355(6) ?
C11 C12 . 1.377(6) ?
C13 C14 . 1.376(6) ?
C13 C18 . 1.391(6) ?
C14 C15 . 1.371(7) ?
C15 C16 . 1.343(8) ?
C16 C17 . 1.357(8) ?
C17 C18 . 1.387(7) ?
C19 C20 . 1.390(6) ?
C20 C21 . 1.319(6) ?
C21 C22 . 1.394(7) ?
C22 C23 . 1.387(7) ?
C22 C27 . 1.433(6) ?
C23 C24 . 1.335(7) ?
C24 C25 . 1.422(7) ?
C25 C26 . 1.368(6) ?
C26 C27 . 1.394(6) ?
