#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501039.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_4501039
loop_
_publ_author_name
'Janssen, Femke F. B. J.'
'Veraart, Laurens P. J.'
'Smits, Jan M. M.'
'de Gelder, René'
'Rowan, Alan E.'
_publ_contact_author
;
        Prof.dr. A.E. Rowan
        Radboud University Nijmegen
        Molecular Materials 
        Institute for Molecules and Materials
        Heyendaalseweg 135
        6525 AJ Nijmegen
        The Netherlands
;
_publ_section_title
;
 1. Solvent, Linker, and Anion Effects on the Formation, Connectivity, and
 Topology of Cu(I)/PPh3/N-Donor Ligand Coordination Polymers
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4313
_journal_paper_doi               10.1021/cg2006502
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C35 H31 B Cl4 Cu F4 N3 P'
_chemical_formula_weight         816.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-07-27
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.459(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0271(15)
_cell_length_b                   17.337(2)
_cell_length_c                   19.9735(16)
_cell_measurement_reflns_used    658
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.510
_cell_measurement_theta_min      2.090
_cell_volume                     3728.5(7)
_computing_data_collection
;
Nonius "Collect" program suite (Nonius, 1999)
;
_computing_data_reduction
;
Nonius "EvalCCD" program suite (Duisenberg, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
;
_diffrn_ambient_temperature      208(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'area detector φ and ω scan'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56095
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'translucent colourless / light yellow'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rather regular fragment'
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0606
_refine_ls_R_factor_obs          0.0606
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0432P)²+9.5153P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1434
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_obs         0.1249
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                5839
_reflns_number_observed          5839
_reflns_number_total             8439
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2006502_si_001.cif
_cod_data_source_block           FEMK93
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (56
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (74 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_cell_volume        3728.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4501039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1 Cu 0.19857(4) -0.00243(2) 0.280343(19) 0.02324(12) Uani 1 d .
C1 C 0.4179(3) -0.0843(2) 0.25234(19) 0.0328(8) Uani 1 d .
H1 H 0.4313 -0.0365 0.2329 0.039 Uiso 1 calc R
C2 C 0.4905(3) -0.1455(2) 0.24229(19) 0.0316(8) Uani 1 d .
H2 H 0.5497 -0.1396 0.2151 0.038 Uiso 1 calc R
C3 C 0.4764(3) -0.2157(2) 0.27224(17) 0.0262(7) Uani 1 d .
C4 C 0.3889(3) -0.2206(2) 0.31254(18) 0.0306(8) Uani 1 d .
H4 H 0.3789 -0.2666 0.3357 0.037 Uiso 1 calc R
C5 C 0.3164(3) -0.1568(2) 0.31821(18) 0.0303(8) Uani 1 d .
H5 H 0.2554 -0.1613 0.3444 0.036 Uiso 1 calc R
C6 C 0.5516(3) -0.2829(2) 0.26110(18) 0.0267(7) Uani 1 d .
C7 C 0.4285(3) 0.2000(2) 0.30360(18) 0.0334(8) Uani 1 d .
H7 H 0.4640 0.2309 0.3414 0.040 Uiso 1 calc R
C8 C 0.3563(3) 0.1376(2) 0.31192(18) 0.0329(8) Uani 1 d .
H8 H 0.3446 0.1265 0.3562 0.039 Uiso 1 calc R
C9 C 0.3222(3) 0.1086(2) 0.19835(18) 0.0300(8) Uani 1 d .
H9 H 0.2847 0.0770 0.1614 0.036 Uiso 1 calc R
C10 C 0.3947(3) 0.1690(2) 0.18551(18) 0.0298(8) Uani 1 d .
H10 H 0.4075 0.1775 0.1411 0.036 Uiso 1 calc R
C11 C 0.0152(3) 0.0335(2) 0.15228(19) 0.0360(9) Uani 1 d .
H11 H -0.0174 0.0661 0.1817 0.043 Uiso 1 calc R
C12 C -0.0263(3) 0.0430(2) 0.08265(18) 0.0364(9) Uani 1 d .
H12 H -0.0849 0.0814 0.0655 0.044 Uiso 1 calc R
C13 C 0.0192(3) -0.0049(2) 0.03791(16) 0.0274(7) Uani 1 d .
C14 C 0.1028(4) -0.0610(2) 0.06682(18) 0.0379(9) Uani 1 d .
H14 H 0.1347 -0.0957 0.0387 0.045 Uiso 1 calc R
C15 C 0.1394(4) -0.0661(2) 0.13723(19) 0.0370(9) Uani 1 d .
H15 H 0.1963 -0.1050 0.1557 0.044 Uiso 1 calc R
C16A C -0.0238(3) 0.0796(2) 0.35297(17) 0.0265(7) Uani 1 d .
C17A C -0.0085(4) 0.1462(2) 0.3175(2) 0.0383(9) Uani 1 d .
H17A H 0.0590 0.1502 0.2959 0.046 Uiso 1 calc R
C18A C -0.0908(4) 0.2068(3) 0.3134(2) 0.0504(11) Uani 1 d .
H18A H -0.0791 0.2519 0.2895 0.061 Uiso 1 calc R
C19A C -0.1907(4) 0.2008(3) 0.3448(2) 0.0484(11) Uani 1 d .
H19A H -0.2466 0.2421 0.3427 0.058 Uiso 1 calc R
C20A C -0.2078(4) 0.1344(3) 0.3788(2) 0.0444(10) Uani 1 d .
H20A H -0.2766 0.1302 0.3993 0.053 Uiso 1 calc R
C21A C -0.1254(3) 0.0738(2) 0.38324(19) 0.0341(8) Uani 1 d .
H21A H -0.1381 0.0286 0.4068 0.041 Uiso 1 calc R
C16B C 0.1958(3) 0.0280(2) 0.44647(17) 0.0243(7) Uani 1 d .
C17B C 0.1794(4) 0.0935(2) 0.48330(19) 0.0366(9) Uani 1 d .
H17B H 0.1118 0.1264 0.4670 0.044 Uiso 1 calc R
C18B C 0.2625(4) 0.1105(3) 0.5442(2) 0.0523(12) Uani 1 d .
H18B H 0.2518 0.1553 0.5687 0.063 Uiso 1 calc R
C19B C 0.3606(4) 0.0619(3) 0.5687(2) 0.0509(12) Uani 1 d .
H19B H 0.4166 0.0736 0.6100 0.061 Uiso 1 calc R
C20B C 0.3771(3) -0.0037(3) 0.5332(2) 0.0435(10) Uani 1 d .
H20B H 0.4432 -0.0373 0.5508 0.052 Uiso 1 calc R
C21B C 0.2967(3) -0.0202(2) 0.47175(19) 0.0337(9) Uani 1 d .
H21B H 0.3100 -0.0642 0.4468 0.040 Uiso 1 calc R
C16C C 0.0209(3) -0.0855(2) 0.37101(17) 0.0254(7) Uani 1 d .
C17C C -0.0663(4) -0.1109(3) 0.3146(2) 0.0445(10) Uani 1 d .
H17C H -0.0923 -0.0780 0.2769 0.053 Uiso 1 calc R
C18C C -0.1154(5) -0.1849(3) 0.3136(2) 0.0579(13) Uani 1 d .
H18C H -0.1756 -0.2016 0.2756 0.069 Uiso 1 calc R
C19C C -0.0759(4) -0.2334(3) 0.3681(3) 0.0543(12) Uani 1 d .
H19C H -0.1072 -0.2839 0.3668 0.065 Uiso 1 calc R
C20C C 0.0089(4) -0.2085(2) 0.4246(3) 0.0490(11) Uani 1 d .
H20C H 0.0348 -0.2417 0.4622 0.059 Uiso 1 calc R
C21C C 0.0566(3) -0.1345(2) 0.4263(2) 0.0356(9) Uani 1 d .
H21C H 0.1137 -0.1174 0.4654 0.043 Uiso 1 calc R
N1 N 0.3286(3) -0.08891(17) 0.28839(14) 0.0267(6) Uani 1 d .
N2 N 0.3020(3) 0.09217(16) 0.26033(14) 0.0262(6) Uani 1 d .
N3 N 0.0992(3) -0.01939(17) 0.18047(14) 0.0288(7) Uani 1 d .
P1 P 0.09712(7) 0.00647(5) 0.36253(4) 0.02253(19) Uani 1 d .
B1 B -0.3636(5) 0.2186(3) 0.0010(3) 0.0438(12) Uani 1 d .
F1 F -0.3350(4) 0.29313(19) 0.0132(2) 0.1063(13) Uani 1 d .
F2 F -0.4568(3) 0.19596(18) 0.03343(16) 0.0715(8) Uani 1 d .
F3 F -0.2624(3) 0.1735(2) 0.0265(2) 0.1004(12) Uani 1 d .
F4 F -0.3987(4) 0.2043(2) -0.06696(16) 0.1094(14) Uani 1 d .
C22 C -0.6245(6) -0.0328(3) -0.1062(3) 0.0795(17) Uani 1 d .
H22A H -0.6892 -0.0094 -0.0860 0.095 Uiso 1 calc R
H22B H -0.6023 -0.0826 -0.0836 0.095 Uiso 1 calc R
Cl1 Cl -0.68322(16) -0.04812(11) -0.19353(9) 0.0930(5) Uani 1 d .
Cl2 Cl -0.49543(16) 0.02634(10) -0.09138(7) 0.0842(5) Uani 1 d .
C23 C 0.2761(6) 0.1880(4) -0.0532(3) 0.0827(18) Uani 1 d .
H23A H 0.3652 0.1779 -0.0474 0.099 Uiso 1 calc R
H23B H 0.2648 0.2437 -0.0489 0.099 Uiso 1 calc R
Cl3 Cl 0.2224(2) 0.14179(17) 0.00949(8) 0.1483(12) Uani 1 d .
Cl4 Cl 0.19978(18) 0.15831(13) 0.86589(8) 0.1070(6) 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'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 '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'
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 Cu1 N3 100.73(12) . . y
N1 Cu1 N2 100.81(11) . . y
N3 Cu1 N2 97.13(11) . . y
N1 Cu1 P1 117.04(8) . . y
N3 Cu1 P1 118.81(9) . . y
N2 Cu1 P1 118.62(8) . . y
N1 C1 C2 123.5(3) . . y
C1 C2 C3 119.7(3) . . y
C2 C3 C4 117.6(3) . . y
C2 C3 C6 120.8(3) . . y
C4 C3 C6 121.6(3) . . y
C5 C4 C3 119.0(3) . . y
N1 C5 C4 123.5(3) . . y
C10 C6 C7 117.5(3) 2_645 2_645 y
C10 C6 C3 121.4(3) 2_645 . y
C7 C6 C3 121.1(3) 2_645 . y
C8 C7 C6 119.5(3) . 2_655 y
N2 C8 C7 123.2(3) . . y
N2 C9 C10 123.7(3) . . y
C9 C10 C6 119.0(3) . 2_655 y
N3 C11 C12 123.7(4) . . y
C11 C12 C13 119.4(3) . . y
C14 C13 C12 117.0(3) . . y
C14 C13 C13 121.5(4) . 3 y
C12 C13 C13 121.5(4) . 3 y
C13 C14 C15 119.6(4) . . y
N3 C15 C14 123.9(4) . . y
C17A C16A C21A 118.8(3) . . y
C17A C16A P1 117.9(3) . . y
C21A C16A P1 123.1(3) . . y
C18A C17A C16A 121.0(4) . . y
C17A C18A C19A 119.6(4) . . y
C20A C19A C18A 119.8(4) . . y
C19A C20A C21A 120.8(4) . . y
C20A C21A C16A 120.0(4) . . y
C17B C16B C21B 118.9(3) . . y
C17B C16B P1 122.3(3) . . y
C21B C16B P1 118.7(3) . . y
C16B C17B C18B 120.2(4) . . y
C19B C18B C17B 120.1(4) . . y
C20B C19B C18B 120.4(4) . . y
C19B C20B C21B 120.0(4) . . y
C20B C21B C16B 120.5(4) . . y
C21C C16C C17C 118.8(3) . . y
C21C C16C P1 123.6(3) . . y
C17C C16C P1 117.0(3) . . y
C16C C17C C18C 120.3(4) . . y
C19C C18C C17C 119.8(4) . . y
C20C C19C C18C 120.4(4) . . y
C19C C20C C21C 119.9(4) . . y
C16C C21C C20C 120.7(4) . . y
C5 N1 C1 116.6(3) . . y
C5 N1 Cu1 122.7(2) . . y
C1 N1 Cu1 119.6(2) . . y
C8 N2 C9 117.0(3) . . y
C8 N2 Cu1 119.3(2) . . y
C9 N2 Cu1 123.6(2) . . y
C15 N3 C11 116.3(3) . . y
C15 N3 Cu1 121.9(2) . . y
C11 N3 Cu1 118.7(2) . . y
C16A P1 C16C 106.05(16) . . y
C16A P1 C16B 103.38(16) . . y
C16C P1 C16B 106.70(16) . . y
C16A P1 Cu1 116.95(12) . . y
C16C P1 Cu1 109.20(11) . . y
C16B P1 Cu1 113.82(11) . . y
F1 B1 F4 111.4(4) . . y
F1 B1 F3 110.0(4) . . y
F4 B1 F3 107.7(5) . . y
F1 B1 F2 110.9(4) . . y
F4 B1 F2 109.8(4) . . y
F3 B1 F2 106.9(4) . . y
Cl2 C22 Cl1 112.1(3) . . y
Cl3 C23 Cl4 111.9(3) . 1_554 y
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 N1 2.057(3) . y
Cu1 N3 2.079(3) . y
Cu1 N2 2.085(3) . y
Cu1 P1 2.1823(9) . y
C1 N1 1.341(4) . y
C1 C2 1.370(5) . y
C2 C3 1.380(5) . y
C3 C4 1.386(5) . y
C3 C6 1.474(5) . y
C4 C5 1.384(5) . y
C5 N1 1.339(4) . y
C6 C10 1.382(5) 2_645 y
C6 C7 1.389(5) 2_645 y
C7 C8 1.375(5) . y
C7 C6 1.389(5) 2_655 y
C8 N2 1.332(4) . y
C9 N2 1.335(4) . y
C9 C10 1.375(5) . y
C10 C6 1.383(5) 2_655 y
C11 N3 1.339(5) . y
C11 C12 1.377(5) . y
C12 C13 1.390(5) . y
C13 C14 1.379(5) . y
C13 C13 1.492(6) 3 y
C14 C15 1.380(5) . y
C15 N3 1.329(5) . y
C16A C17A 1.384(5) . y
C16A C21A 1.387(5) . y
C16A P1 1.819(3) . y
C17A C18A 1.379(6) . y
C18A C19A 1.383(6) . y
C19A C20A 1.369(6) . y
C20A C21A 1.380(5) . y
C16B C17B 1.386(5) . y
C16B C21B 1.396(5) . y
C16B P1 1.829(3) . y
C17B C18B 1.387(5) . y
C18B C19B 1.375(7) . y
C19B C20B 1.372(6) . y
C20B C21B 1.380(5) . y
C16C C21C 1.382(5) . y
C16C C17C 1.386(5) . y
C16C P1 1.827(3) . y
C17C C18C 1.391(6) . y
C18C C19C 1.371(7) . y
C19C C20C 1.370(6) . y
C20C C21C 1.384(6) . y
B1 F1 1.341(6) . y
B1 F4 1.351(6) . y
B1 F3 1.369(6) . y
B1 F2 1.384(6) . y
C22 Cl2 1.728(6) . y
C22 Cl1 1.745(6) . y
C23 Cl3 1.696(6) . y
C23 Cl4 1.731(6) 1_554 y
Cl4 C23 1.731(6) 1_556 y
