#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501032.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_4501032
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            'C27 H25 B Cl2 Cu F4 N4 P'
_chemical_formula_weight         657.73
_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_date             2006-07-27
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                99.617(5)
_cell_angle_beta                 107.067(7)
_cell_angle_gamma                103.331(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9318(12)
_cell_length_b                   10.9980(8)
_cell_length_c                   14.4510(4)
_cell_measurement_reflns_used    248
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.160
_cell_volume                     1420.8(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33938
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular fragment'
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0361
_refine_ls_R_factor_obs          0.0361
_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)+(0.0293P)²+1.6873P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0846
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_obs         0.0785
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                5519
_reflns_number_observed          5519
_reflns_number_total             6520
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2006502_si_001.cif
_cod_data_source_block           FEMK46
_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 (45
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 (61 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4501032
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_calc_flag
_atom_site_refinement_flags
Cu1 Cu -0.00842(3) 0.28134(2) 0.146506(18) 0.01880(7) Uani 1 d .
N1 N -0.00820(19) 0.41068(16) 0.05769(13) 0.0221(3) Uani 1 d .
C1 C 0.0375(3) 0.3931(2) -0.02026(16) 0.0266(4) Uani 1 d .
H1 H 0.0653 0.3185 -0.0366 0.032 Uiso 1 calc R
C2 C -0.0452(3) 0.5187(2) 0.07744(16) 0.0263(4) Uani 1 d .
H2 H -0.0774 0.5352 0.1320 0.032 Uiso 1 calc R
N2 N -0.00214(18) 0.11573(15) 0.05567(12) 0.0191(3) Uani 1 d .
C3 C 0.1221(2) 0.08288(19) 0.06771(15) 0.0220(4) Uani 1 d .
H3 H 0.2109 0.1395 0.1150 0.026 Uiso 1 calc R
C4 C -0.1238(2) 0.03118(19) -0.01302(15) 0.0224(4) Uani 1 d .
H4 H -0.2139 0.0503 -0.0244 0.027 Uiso 1 calc R
N3 N -0.22609(19) 0.21765(17) 0.13606(13) 0.0241(4) Uani 1 d .
C5 C -0.2651(3) 0.1254(3) 0.1803(2) 0.0369(6) Uani 1 d .
H5 H -0.1913 0.0998 0.2229 0.044 Uiso 1 calc R
C6 C -0.4107(3) 0.0662(3) 0.1654(2) 0.0497(7) Uani 1 d .
H6 H -0.4328 0.0011 0.1980 0.060 Uiso 1 calc R
N4 N -0.5204(2) 0.0973(2) 0.1074(2) 0.0507(6) Uani 1 d .
C7 C -0.4822(3) 0.1886(3) 0.0633(2) 0.0431(6) Uani 1 d .
H7 H -0.5566 0.2139 0.0210 0.052 Uiso 1 calc R
C8 C -0.3367(3) 0.2485(2) 0.07692(17) 0.0315(5) Uani 1 d .
H8 H -0.3154 0.3128 0.0435 0.038 Uiso 1 calc R
C11A C 0.1749(2) 0.50761(19) 0.36277(15) 0.0241(4) Uani 1 d .
C12A C 0.0427(3) 0.5133(3) 0.3738(2) 0.0410(6) Uani 1 d .
H12A H -0.0414 0.4412 0.3427 0.049 Uiso 1 calc R
C13A C 0.0321(4) 0.6229(3) 0.4297(2) 0.0592(9) Uani 1 d .
H13A H -0.0586 0.6248 0.4366 0.071 Uiso 1 calc R
C14A C 0.1525(5) 0.7282(3) 0.4750(2) 0.0617(10) Uani 1 d .
H14A H 0.1453 0.8026 0.5137 0.074 Uiso 1 calc R
C15A C 0.2843(4) 0.7255(3) 0.4642(2) 0.0595(9) Uani 1 d .
H15A H 0.3671 0.7988 0.4949 0.071 Uiso 1 calc R
C16A C 0.2972(3) 0.6150(2) 0.40816(19) 0.0401(6) Uani 1 d .
H16A H 0.3882 0.6136 0.4014 0.048 Uiso 1 calc R
C11B C 0.3559(2) 0.39531(19) 0.27572(15) 0.0222(4) Uani 1 d .
C12B C 0.3762(3) 0.4708(3) 0.21029(19) 0.0368(6) Uani 1 d .
H12B H 0.2967 0.4957 0.1734 0.044 Uiso 1 calc R
C13B C 0.5111(3) 0.5100(3) 0.1984(2) 0.0426(6) Uani 1 d .
H13B H 0.5237 0.5627 0.1548 0.051 Uiso 1 calc R
C14B C 0.6271(3) 0.4719(3) 0.25071(19) 0.0371(6) Uani 1 d .
H14B H 0.7195 0.4989 0.2433 0.045 Uiso 1 calc R
C15B C 0.6076(3) 0.3943(3) 0.31362(19) 0.0361(5) Uani 1 d .
H15B H 0.6865 0.3671 0.3484 0.043 Uiso 1 calc R
C16B C 0.4724(2) 0.3555(2) 0.32647(17) 0.0289(5) Uani 1 d .
H16B H 0.4601 0.3021 0.3697 0.035 Uiso 1 calc R
C11C C 0.1892(2) 0.25727(19) 0.37943(15) 0.0196(4) Uani 1 d .
C12C C 0.2717(2) 0.3082(2) 0.48049(16) 0.0264(4) Uani 1 d .
H12C H 0.3257 0.3962 0.5041 0.032 Uiso 1 calc R
C13C C 0.2751(3) 0.2305(2) 0.54655(17) 0.0326(5) Uani 1 d .
H13C H 0.3316 0.2656 0.6148 0.039 Uiso 1 calc R
C14C C 0.1954(3) 0.1017(2) 0.51229(19) 0.0364(5) Uani 1 d .
H14C H 0.1968 0.0491 0.5574 0.044 Uiso 1 calc R
C15C C 0.1138(3) 0.0494(2) 0.41231(19) 0.0348(5) Uani 1 d .
H15C H 0.0601 -0.0387 0.3891 0.042 Uiso 1 calc R
C16C C 0.1111(2) 0.1270(2) 0.34604(16) 0.0253(4) Uani 1 d .
H16C H 0.0557 0.0911 0.2777 0.030 Uiso 1 calc R
P1 P 0.17608(5) 0.35620(5) 0.29019(4) 0.01805(11) Uani 1 d .
B1 B 0.1785(3) 0.2070(3) 0.8200(2) 0.0325(6) Uani 1 d .
F1 F 0.0973(2) 0.27041(19) 0.76318(14) 0.0682(5) Uani 1 d .
F2 F 0.2404(2) 0.1415(2) 0.76431(16) 0.0718(6) Uani 1 d .
F3 F 0.2822(2) 0.2976(2) 0.90247(14) 0.0691(5) Uani 1 d .
F4 F 0.0853(2) 0.12307(17) 0.85039(14) 0.0645(5) Uani 1 d .
C21 C 0.7293(4) 0.1247(4) 0.7393(2) 0.0620(9) Uani 1 d .
H21A H 0.7908 0.1790 0.7109 0.074 Uiso 1 calc R
H21B H 0.7872 0.0741 0.7739 0.074 Uiso 1 calc R
Cl1 Cl 0.68334(11) 0.22250(8) 0.82505(7) 0.0682(2) Uani 1 d .
Cl2 Cl 0.57441(13) 0.02059(12) 0.64351(8) 0.0942(4) 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'
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_3
_geom_angle_publ_flag
N3 Cu1 N1 103.91(7) . y
N3 Cu1 N2 97.85(7) . y
N1 Cu1 N2 103.13(7) . y
N3 Cu1 P1 123.11(5) . y
N1 Cu1 P1 112.18(5) . y
N2 Cu1 P1 114.09(5) . y
C2 N1 C1 116.21(18) . y
C2 N1 Cu1 122.72(14) . y
C1 N1 Cu1 120.97(14) . y
N1 C1 C2 121.8(2) 2_565 y
N1 C2 C1 122.0(2) 2_565 y
C4 N2 C3 115.81(17) . y
C4 N2 Cu1 122.00(13) . y
C3 N2 Cu1 122.01(13) . y
N2 C3 C4 121.93(18) 2 y
N2 C4 C3 122.25(18) 2 y
C5 N3 C8 115.6(2) . y
C5 N3 Cu1 118.76(15) . y
C8 N3 Cu1 125.02(16) . y
N3 C5 C6 121.8(2) . y
N4 C6 C5 122.7(3) . y
C7 N4 C6 115.7(2) . y
N4 C7 C8 122.5(2) . y
N3 C8 C7 121.8(2) . y
C12A C11A C16A 118.8(2) . y
C12A C11A P1 116.99(18) . y
C16A C11A P1 124.24(19) . y
C13A C12A C11A 121.1(3) . y
C14A C13A C12A 120.3(3) . y
C13A C14A C15A 119.7(3) . y
C14A C15A C16A 120.8(3) . y
C11A C16A C15A 119.4(3) . y
C16B C11B C12B 118.7(2) . y
C16B C11B P1 124.05(16) . y
C12B C11B P1 117.29(17) . y
C13B C12B C11B 121.1(2) . y
C14B C13B C12B 119.8(2) . y
C15B C14B C13B 119.8(2) . y
C14B C15B C16B 120.7(2) . y
C11B C16B C15B 120.0(2) . y
C16C C11C C12C 118.82(19) . y
C16C C11C P1 118.88(15) . y
C12C C11C P1 122.27(15) . y
C13C C12C C11C 120.5(2) . y
C14C C13C C12C 119.9(2) . y
C15C C14C C13C 120.3(2) . y
C14C C15C C16C 119.8(2) . y
C15C C16C C11C 120.6(2) . y
C11C P1 C11A 102.54(9) . y
C11C P1 C11B 105.23(9) . y
C11A P1 C11B 103.58(10) . y
C11C P1 Cu1 118.08(7) . y
C11A P1 Cu1 112.73(7) . y
C11B P1 Cu1 113.15(7) . y
F2 B1 F1 109.4(2) . y
F2 B1 F4 110.4(2) . y
F1 B1 F4 107.9(2) . y
F2 B1 F3 112.3(2) . y
F1 B1 F3 107.6(2) . y
F4 B1 F3 109.1(2) . y
Cl2 C21 Cl1 111.97(19) . 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 N3 2.0645(18) . y
Cu1 N1 2.0691(17) . y
Cu1 N2 2.0847(17) . y
Cu1 P1 2.2015(6) . y
N1 C2 1.333(3) . y
N1 C1 1.334(3) . y
C1 C2 1.379(3) 2_565 y
C2 C1 1.379(3) 2_565 y
N2 C4 1.334(3) . y
N2 C3 1.335(3) . y
C3 C4 1.373(3) 2 y
C4 C3 1.373(3) 2 y
N3 C5 1.330(3) . y
N3 C8 1.331(3) . y
C5 C6 1.378(3) . y
C6 N4 1.319(4) . y
N4 C7 1.318(4) . y
C7 C8 1.382(3) . y
C11A C12A 1.382(3) . y
C11A C16A 1.383(3) . y
C11A P1 1.818(2) . y
C12A C13A 1.378(4) . y
C13A C14A 1.359(5) . y
C14A C15A 1.370(5) . y
C15A C16A 1.398(4) . y
C11B C16B 1.383(3) . y
C11B C12B 1.386(3) . y
C11B P1 1.821(2) . y
C12B C13B 1.380(3) . y
C13B C14B 1.376(4) . y
C14B C15B 1.371(4) . y
C15B C16B 1.388(3) . y
C11C C16C 1.387(3) . y
C11C C12C 1.390(3) . y
C11C P1 1.817(2) . y
C12C C13C 1.382(3) . y
C13C C14C 1.378(3) . y
C14C C15C 1.377(4) . y
C15C C16C 1.383(3) . y
B1 F2 1.359(3) . y
B1 F1 1.369(3) . y
B1 F4 1.372(3) . y
B1 F3 1.372(3) . y
C21 Cl2 1.733(3) . y
C21 Cl1 1.736(4) . y
