#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501033.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_4501033
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            'C30 H31 B Cu F4 N4 O P'
_chemical_formula_weight         644.91
_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                101.892(11)
_cell_angle_beta                 106.289(6)
_cell_angle_gamma                104.671(11)
_cell_formula_units_Z            2
_cell_length_a                   10.1515(9)
_cell_length_b                   11.1543(17)
_cell_length_c                   14.5731(8)
_cell_measurement_reflns_used    478
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.110
_cell_volume                     1462.5(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.990
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            32142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rather regular fragment'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0510
_refine_ls_R_factor_obs          0.0510
_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)+(0.0344P)²+2.3565P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1142
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_obs         0.1036
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                5109
_reflns_number_observed          5109
_reflns_number_total             6642
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2006502_si_001.cif
_cod_data_source_block           FEMK48
_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 (48
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 (65 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4501033
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 -0.00991(4) 0.28578(3) 0.14170(3) 0.02341(11) Uani 1 d .
N1 N -0.0072(3) 0.4129(2) 0.05615(18) 0.0271(5) Uani 1 d .
C1 C 0.0197(3) 0.3876(3) -0.0287(2) 0.0314(7) Uani 1 d .
H1 H 0.0342 0.3085 -0.0516 0.038 Uiso 1 calc R
C2 C -0.0270(4) 0.5266(3) 0.0841(2) 0.0322(7) Uani 1 d .
H2 H -0.0465 0.5488 0.1435 0.039 Uiso 1 calc R
N2 N -0.0032(2) 0.1186(2) 0.05218(17) 0.0233(5) Uani 1 d .
C3 C 0.1194(3) 0.0919(3) 0.0630(2) 0.0312(7) Uani 1 d .
H3 H 0.2075 0.1553 0.1073 0.037 Uiso 1 calc R
C4 C -0.1226(3) 0.0245(3) -0.0122(2) 0.0312(7) Uani 1 d .
H4 H -0.2126 0.0384 -0.0232 0.037 Uiso 1 calc R
N3 N -0.2260(3) 0.2245(2) 0.12761(19) 0.0287(5) Uani 1 d .
C5 C -0.2731(4) 0.1428(4) 0.1745(3) 0.0545(11) Uani 1 d .
H5 H -0.2059 0.1202 0.2208 0.065 Uiso 1 calc R
C6 C -0.4194(5) 0.0904(5) 0.1564(5) 0.0795(16) Uani 1 d .
H6 H -0.4480 0.0312 0.1904 0.095 Uiso 1 calc R
N4 N -0.5203(4) 0.1172(4) 0.0957(3) 0.0692(11) Uani 1 d .
C7 C -0.4737(4) 0.1972(4) 0.0497(3) 0.0562(11) Uani 1 d .
H7 H -0.5422 0.2197 0.0042 0.067 Uiso 1 calc R
C8 C -0.3290(4) 0.2507(4) 0.0640(3) 0.0416(8) Uani 1 d .
H8 H -0.3022 0.3074 0.0278 0.050 Uiso 1 calc R
P1 P 0.17097(8) 0.36148(7) 0.28634(5) 0.02219(16) Uani 1 d .
C11A C 0.1795(3) 0.5154(3) 0.3642(2) 0.0262(6) Uani 1 d .
C11B C 0.3483(3) 0.3957(3) 0.2727(2) 0.0259(6) Uani 1 d .
C11C C 0.1750(3) 0.2628(3) 0.3713(2) 0.0240(6) Uani 1 d .
C12A C 0.0505(4) 0.5272(4) 0.3720(3) 0.0481(9) Uani 1 d .
H12A H -0.0370 0.4579 0.3364 0.058 Uiso 1 calc R
C12B C 0.3695(4) 0.4573(3) 0.2018(3) 0.0361(7) Uani 1 d .
H12B H 0.2917 0.4754 0.1612 0.043 Uiso 1 calc R
C12C C 0.2540(3) 0.3155(3) 0.4734(2) 0.0304(7) Uani 1 d .
H12C H 0.3097 0.4042 0.4996 0.036 Uiso 1 calc R
C13A C 0.0497(5) 0.6401(5) 0.4316(4) 0.0659(13) Uani 1 d .
H13A H -0.0385 0.6469 0.4367 0.079 Uiso 1 calc R
C13B C 0.5021(4) 0.4921(3) 0.1900(3) 0.0440(9) Uani 1 d .
H13B H 0.5149 0.5355 0.1426 0.053 Uiso 1 calc R
C13C C 0.2513(4) 0.2391(3) 0.5366(2) 0.0337(7) Uani 1 d .
H13C H 0.3047 0.2757 0.6056 0.040 Uiso 1 calc R
C14A C 0.1750(5) 0.7418(4) 0.4832(3) 0.0575(11) Uani 1 d .
H14A H 0.1733 0.8181 0.5241 0.069 Uiso 1 calc R
C14B C 0.6160(4) 0.4636(3) 0.2475(3) 0.0419(8) Uani 1 d .
H14B H 0.7071 0.4882 0.2399 0.050 Uiso 1 calc R
C14C C 0.1707(4) 0.1093(3) 0.4986(3) 0.0369(8) Uani 1 d .
H14C H 0.1690 0.0571 0.5417 0.044 Uiso 1 calc R
C15A C 0.3033(5) 0.7325(3) 0.4754(3) 0.0513(10) Uani 1 d .
H15A H 0.3898 0.8031 0.5104 0.062 Uiso 1 calc R
C15B C 0.5965(4) 0.3997(3) 0.3156(3) 0.0405(8) Uani 1 d .
H15B H 0.6739 0.3789 0.3540 0.049 Uiso 1 calc R
C15C C 0.0922(4) 0.0555(3) 0.3977(3) 0.0367(7) Uani 1 d .
H15C H 0.0374 -0.0334 0.3719 0.044 Uiso 1 calc R
C16A C 0.3066(4) 0.6198(3) 0.4162(2) 0.0363(7) Uani 1 d .
H16A H 0.3953 0.6140 0.4113 0.044 Uiso 1 calc R
C16B C 0.4625(3) 0.3651(3) 0.3286(2) 0.0323(7) Uani 1 d .
H16B H 0.4499 0.3208 0.3756 0.039 Uiso 1 calc R
C16C C 0.0940(3) 0.1318(3) 0.3341(2) 0.0287(6) Uani 1 d .
H16C H 0.0400 0.0947 0.2652 0.034 Uiso 1 calc R
B1 B 0.1996(5) 0.2141(4) 0.8263(3) 0.0455(10) Uani 1 d .
F1 F 0.2539(4) 0.1403(4) 0.7726(3) 0.1267(14) Uani 1 d .
F2 F 0.1234(3) 0.2709(3) 0.7667(2) 0.0895(9) Uani 1 d .
F3 F 0.1059(3) 0.1372(2) 0.8583(2) 0.0729(7) Uani 1 d .
F4 F 0.3028(3) 0.3104(3) 0.9060(2) 0.1096(12) Uani 1 d .
O21 O 0.6946(5) 0.1765(5) 0.8249(3) 0.1147(16) Uani 1 d .
C22 C 0.5752(9) 0.1936(7) 0.7585(8) 0.131(3) Uani 1 d .
H22A H 0.6069 0.2732 0.7405 0.157 Uiso 1 calc R
H22B H 0.5028 0.2007 0.7900 0.157 Uiso 1 calc R
C23 C 0.5110(5) 0.0784(8) 0.6674(4) 0.094(2) Uani 1 d .
H23A H 0.4263 0.0152 0.6700 0.112 Uiso 1 calc R
H23B H 0.4816 0.1043 0.6065 0.112 Uiso 1 calc R
C24 C 0.6289(5) 0.0249(5) 0.6705(4) 0.0733(13) Uani 1 d .
H24A H 0.6032 -0.0617 0.6793 0.088 Uiso 1 calc R
H24B H 0.6511 0.0191 0.6088 0.088 Uiso 1 calc R
C25 C 0.7513(6) 0.1160(7) 0.7561(4) 0.097(2) Uani 1 d .
H25A H 0.8130 0.0704 0.7879 0.117 Uiso 1 calc R
H25B H 0.8101 0.1815 0.7349 0.117 Uiso 1 calc R
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'
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'
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 101.64(10) . y
N3 Cu1 N2 99.33(9) . y
N1 Cu1 N2 104.72(9) . y
N3 Cu1 P1 123.69(7) . y
N1 Cu1 P1 113.52(7) . y
N2 Cu1 P1 111.59(7) . y
C1 N1 C2 115.8(2) . y
C1 N1 Cu1 121.68(19) . y
C2 N1 Cu1 122.5(2) . y
N1 C1 C2 122.1(3) 2_565 y
N1 C2 C1 122.1(3) 2_565 y
C3 N2 C4 115.1(2) . y
C3 N2 Cu1 122.09(19) . y
C4 N2 Cu1 122.39(19) . y
N2 C3 C4 122.5(3) 2 y
N2 C4 C3 122.4(3) 2 y
C5 N3 C8 115.2(3) . y
C5 N3 Cu1 120.8(2) . y
C8 N3 Cu1 123.6(2) . y
N3 C5 C6 120.8(4) . y
N4 C6 C5 124.4(4) . y
C6 N4 C7 114.6(4) . y
N4 C7 C8 123.2(4) . y
N3 C8 C7 121.8(4) . y
C11C P1 C11A 102.21(13) . y
C11C P1 C11B 105.06(13) . y
C11A P1 C11B 103.85(13) . y
C11C P1 Cu1 117.73(10) . y
C11A P1 Cu1 113.65(10) . y
C11B P1 Cu1 112.85(10) . y
C12A C11A C16A 118.6(3) . y
C12A C11A P1 117.2(2) . y
C16A C11A P1 124.1(2) . y
C16B C11B C12B 118.4(3) . y
C16B C11B P1 124.2(2) . y
C12B C11B P1 117.4(2) . y
C16C C11C C12C 118.8(3) . y
C16C C11C P1 119.2(2) . y
C12C C11C P1 121.9(2) . y
C13A C12A C11A 120.2(4) . y
C13B C12B C11B 121.2(3) . y
C13C C12C C11C 120.7(3) . y
C14A C13A C12A 120.9(4) . y
C12B C13B C14B 119.9(3) . y
C14C C13C C12C 119.9(3) . y
C13A C14A C15A 119.7(3) . y
C15B C14B C13B 119.9(3) . y
C13C C14C C15C 120.1(3) . y
C14A C15A C16A 120.4(4) . y
C14B C15B C16B 120.5(3) . y
C14C C15C C16C 120.2(3) . y
C15A C16A C11A 120.2(3) . y
C11B C16B C15B 120.1(3) . y
C15C C16C C11C 120.3(3) . y
F1 B1 F4 113.6(4) . y
F1 B1 F2 109.1(4) . y
F4 B1 F2 107.3(4) . y
F1 B1 F3 109.2(4) . y
F4 B1 F3 109.4(4) . y
F2 B1 F3 108.0(4) . y
C22 O21 C25 100.7(5) . y
O21 C22 C23 107.6(4) . y
C24 C23 C22 103.9(4) . y
C25 C24 C23 104.4(5) . y
O21 C25 C24 107.6(4) . 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 2.062(2) . y
Cu1 N1 2.072(2) . y
Cu1 N2 2.073(2) . y
Cu1 P1 2.1994(8) . y
N1 C1 1.330(4) . y
N1 C2 1.333(4) . y
C1 C2 1.373(4) 2_565 y
C2 C1 1.373(4) 2_565 y
N2 C3 1.327(4) . y
N2 C4 1.328(4) . y
C3 C4 1.369(4) 2 y
C4 C3 1.369(4) 2 y
N3 C5 1.322(4) . y
N3 C8 1.327(4) . y
C5 C6 1.376(5) . y
C6 N4 1.295(6) . y
N4 C7 1.297(6) . y
C7 C8 1.375(5) . y
P1 C11C 1.817(3) . y
P1 C11A 1.819(3) . y
P1 C11B 1.820(3) . y
C11A C12A 1.382(4) . y
C11A C16A 1.386(4) . y
C11B C16B 1.382(4) . y
C11B C12B 1.388(4) . y
C11C C16C 1.385(4) . y
C11C C12C 1.390(4) . y
C12A C13A 1.378(5) . y
C12B C13B 1.373(5) . y
C12C C13C 1.380(4) . y
C13A C14A 1.360(6) . y
C13B C14B 1.376(5) . y
C13C C14C 1.374(5) . y
C14A C15A 1.366(6) . y
C14B C15B 1.365(5) . y
C14C C15C 1.377(5) . y
C15A C16A 1.384(5) . y
C15B C16B 1.394(4) . y
C15C C16C 1.383(4) . y
B1 F1 1.341(5) . y
B1 F4 1.354(5) . y
B1 F2 1.360(5) . y
B1 F3 1.364(5) . y
O21 C22 1.406(9) . y
O21 C25 1.426(6) . y
C22 C23 1.492(9) . y
C23 C24 1.460(7) . y
C24 C25 1.450(7) . y
