#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501035.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_4501035
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 Cl3 Cu N4 O4 P'
_chemical_formula_weight         670.37
_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                99.609(6)
_cell_angle_beta                 107.635(9)
_cell_angle_gamma                103.227(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9525(12)
_cell_length_b                   11.0093(11)
_cell_length_c                   14.5265(16)
_cell_measurement_reflns_used    401
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.160
_cell_volume                     1428.0(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0417
_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            33730
_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    1.143
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular fragment'
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0488
_refine_ls_R_factor_obs          0.0488
_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)+(0.0222P)²+2.3291P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0921
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_obs         0.0841
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                5082
_reflns_number_observed          5082
_reflns_number_total             6528
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2006502_si_001.cif
_cod_data_source_block           FEMK54
_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_original_cell_volume        1427.9(3)
_cod_database_code               4501035
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 -0.00968(4) 0.28101(3) 0.14553(2) 0.01809(9) Uani 1 d .
P1 P 0.17498(8) 0.35594(7) 0.28993(5) 0.01776(15) Uani 1 d .
N1 N -0.0096(3) 0.4106(2) 0.05701(16) 0.0205(5) Uani 1 d .
C1 C -0.0441(3) 0.5191(3) 0.0770(2) 0.0264(6) Uani 1 d .
H1 H -0.0763 0.5359 0.1310 0.032 Uiso 1 calc R
C2 C 0.0340(3) 0.3922(3) -0.0209(2) 0.0263(6) Uani 1 d .
H2 H 0.0587 0.3163 -0.0383 0.032 Uiso 1 calc R
N2 N -0.0024(2) 0.1158(2) 0.05509(16) 0.0177(5) Uani 1 d .
C3 C 0.1209(3) 0.0823(3) 0.0685(2) 0.0203(6) Uani 1 d .
H3 H 0.2096 0.1387 0.1166 0.024 Uiso 1 calc R
C4 C -0.1236(3) 0.0316(3) -0.0146(2) 0.0208(6) Uani 1 d .
H4 H -0.2138 0.0506 -0.0273 0.025 Uiso 1 calc R
N3 N -0.2268(2) 0.2173(2) 0.13418(17) 0.0228(5) Uani 1 d .
C5 C -0.2656(3) 0.1278(3) 0.1797(3) 0.0352(8) Uani 1 d .
H5 H -0.1914 0.1032 0.2232 0.042 Uiso 1 calc R
C6 C -0.4104(4) 0.0698(4) 0.1657(3) 0.0482(10) Uani 1 d .
H6 H -0.4317 0.0061 0.1993 0.058 Uiso 1 calc R
N4 N -0.5208(3) 0.1000(3) 0.1069(3) 0.0489(8) Uani 1 d .
C7 C -0.4825(4) 0.1888(4) 0.0616(3) 0.0422(9) Uani 1 d .
H7 H -0.5571 0.2135 0.0186 0.051 Uiso 1 calc R
C8 C -0.3381(3) 0.2469(3) 0.0745(2) 0.0318(7) Uani 1 d .
H8 H -0.3175 0.3096 0.0399 0.038 Uiso 1 calc R
C11A C 0.1757(3) 0.5083(3) 0.3618(2) 0.0238(6) Uani 1 d .
C12A C 0.0455(4) 0.5140(3) 0.3754(3) 0.0402(8) Uani 1 d .
H12A H -0.0387 0.4416 0.3461 0.048 Uiso 1 calc R
C13A C 0.0378(5) 0.6242(4) 0.4313(3) 0.0574(12) Uani 1 d .
H13A H -0.0514 0.6265 0.4402 0.069 Uiso 1 calc R
C14A C 0.1580(6) 0.7296(4) 0.4738(3) 0.0634(14) Uani 1 d .
H14A H 0.1522 0.8045 0.5123 0.076 Uiso 1 calc R
C15A C 0.2874(6) 0.7269(3) 0.4606(3) 0.0592(13) Uani 1 d .
H15A H 0.3702 0.8006 0.4896 0.071 Uiso 1 calc R
C16A C 0.2982(4) 0.6161(3) 0.4047(2) 0.0389(8) Uani 1 d .
H16A H 0.3878 0.6146 0.3962 0.047 Uiso 1 calc R
C11B C 0.3543(3) 0.3929(3) 0.2759(2) 0.0207(6) Uani 1 d .
C12B C 0.3731(3) 0.4636(3) 0.2081(2) 0.0350(8) Uani 1 d .
H12B H 0.2930 0.4867 0.1697 0.042 Uiso 1 calc R
C13B C 0.5073(4) 0.5007(4) 0.1960(3) 0.0419(9) Uani 1 d .
H13B H 0.5189 0.5502 0.1505 0.050 Uiso 1 calc R
C14B C 0.6238(3) 0.4653(3) 0.2503(2) 0.0357(8) Uani 1 d .
H14B H 0.7158 0.4912 0.2428 0.043 Uiso 1 calc R
C15B C 0.6062(3) 0.3923(3) 0.3155(2) 0.0346(7) Uani 1 d .
H15B H 0.6859 0.3666 0.3515 0.042 Uiso 1 calc R
C16B C 0.4720(3) 0.3556(3) 0.3292(2) 0.0276(7) Uani 1 d .
H16B H 0.4610 0.3056 0.3744 0.033 Uiso 1 calc R
C11C C 0.1879(3) 0.2583(3) 0.37957(19) 0.0185(5) Uani 1 d .
C12C C 0.2699(3) 0.3104(3) 0.4808(2) 0.0261(6) Uani 1 d .
H12C H 0.3228 0.3987 0.5042 0.031 Uiso 1 calc R
C13C C 0.2745(4) 0.2344(3) 0.5470(2) 0.0312(7) Uani 1 d .
H13C H 0.3310 0.2705 0.6151 0.037 Uiso 1 calc R
C14C C 0.1962(4) 0.1054(3) 0.5134(2) 0.0341(7) Uani 1 d .
H14C H 0.1982 0.0536 0.5588 0.041 Uiso 1 calc R
C15C C 0.1152(4) 0.0523(3) 0.4135(2) 0.0334(7) Uani 1 d .
H15C H 0.0622 -0.0359 0.3906 0.040 Uiso 1 calc R
C16C C 0.1114(3) 0.1284(3) 0.3468(2) 0.0253(6) Uani 1 d .
H16C H 0.0564 0.0915 0.2785 0.030 Uiso 1 calc R
Cl1 Cl 0.18393(8) 0.21186(7) -0.18057(5) 0.02879(17) Uani 1 d .
O1 O 0.0944(3) 0.1219(2) -0.1476(2) 0.0560(8) Uani 1 d .
O2 O 0.2576(3) 0.1484(3) -0.2332(2) 0.0646(8) Uani 1 d .
O3 O 0.0923(3) 0.2679(3) -0.2450(2) 0.0579(8) Uani 1 d .
O4 O 0.2866(3) 0.3116(3) -0.09630(19) 0.0541(7) Uani 1 d .
C21 C 0.7279(5) 0.1238(5) 0.7396(3) 0.0612(12) Uani 1 d .
H21A H 0.7882 0.1767 0.7103 0.073 Uiso 1 calc R
H21B H 0.7878 0.0765 0.7770 0.073 Uiso 1 calc R
Cl22 Cl 0.67847(14) 0.22328(11) 0.82092(9) 0.0697(3) Uani 1 d .
Cl23 Cl 0.57496(16) 0.01485(15) 0.64515(11) 0.0990(5) 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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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 104.07(9) . y
N3 Cu1 N2 98.18(9) . y
N1 Cu1 N2 103.04(9) . y
N3 Cu1 P1 122.85(7) . y
N1 Cu1 P1 112.20(7) . y
N2 Cu1 P1 113.97(6) . y
C11C P1 C11B 105.23(13) . y
C11C P1 C11A 102.42(12) . y
C11B P1 C11A 103.64(13) . y
C11C P1 Cu1 118.36(9) . y
C11B P1 Cu1 112.69(9) . y
C11A P1 Cu1 112.97(10) . y
C1 N1 C2 116.0(2) . y
C1 N1 Cu1 122.92(19) . y
C2 N1 Cu1 121.00(19) . y
N1 C1 C2 121.9(3) 2_565 y
N1 C2 C1 122.1(3) 2_565 y
C3 N2 C4 115.5(2) . y
C3 N2 Cu1 122.30(18) . y
C4 N2 Cu1 122.02(18) . y
N2 C3 C4 122.4(2) 2 y
N2 C4 C3 122.1(2) 2 y
C5 N3 C8 115.0(3) . y
C5 N3 Cu1 119.2(2) . y
C8 N3 Cu1 125.2(2) . y
N3 C5 C6 122.3(3) . y
N4 C6 C5 122.5(3) . y
C7 N4 C6 115.3(3) . y
N4 C7 C8 122.7(3) . y
N3 C8 C7 122.1(3) . y
C12A C11A C16A 118.9(3) . y
C12A C11A P1 117.0(2) . y
C16A C11A P1 124.1(3) . y
C13A C12A C11A 120.7(4) . y
C14A C13A C12A 120.4(4) . y
C13A C14A C15A 119.9(4) . y
C14A C15A C16A 120.7(4) . y
C11A C16A C15A 119.3(4) . y
C12B C11B C16B 118.6(3) . y
C12B C11B P1 117.3(2) . y
C16B C11B P1 124.1(2) . y
C13B C12B C11B 121.1(3) . y
C14B C13B C12B 119.8(3) . y
C15B C14B C13B 119.9(3) . y
C14B C15B C16B 120.8(3) . y
C11B C16B C15B 119.7(3) . y
C16C C11C C12C 118.7(3) . y
C16C C11C P1 119.1(2) . y
C12C C11C P1 122.2(2) . y
C13C C12C C11C 120.7(3) . y
C12C C13C C14C 120.0(3) . y
C15C C14C C13C 120.0(3) . y
C14C C15C C16C 120.1(3) . y
C15C C16C C11C 120.5(3) . y
O2 Cl1 O1 110.00(17) . y
O2 Cl1 O3 109.35(17) . y
O1 Cl1 O3 108.79(18) . y
O2 Cl1 O4 111.12(18) . y
O1 Cl1 O4 109.05(16) . y
O3 Cl1 O4 108.48(17) . y
Cl23 C21 Cl22 111.8(2) . 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 2.059(2) . y
Cu1 N1 2.074(2) . y
Cu1 N2 2.088(2) . y
Cu1 P1 2.2025(8) . y
P1 C11C 1.816(3) . y
P1 C11B 1.819(3) . y
P1 C11A 1.820(3) . y
N1 C1 1.327(4) . y
N1 C2 1.331(4) . y
C1 C2 1.377(4) 2_565 y
C2 C1 1.377(4) 2_565 y
N2 C3 1.329(3) . y
N2 C4 1.332(3) . y
C3 C4 1.373(4) 2 y
C4 C3 1.373(4) 2 y
N3 C5 1.326(4) . y
N3 C8 1.328(4) . y
C5 C6 1.372(4) . y
C6 N4 1.320(5) . y
N4 C7 1.315(5) . y
C7 C8 1.373(4) . y
C11A C12A 1.382(4) . y
C11A C16A 1.383(4) . y
C12A C13A 1.375(5) . y
C13A C14A 1.355(6) . y
C14A C15A 1.364(6) . y
C15A C16A 1.394(5) . y
C11B C12B 1.382(4) . y
C11B C16B 1.384(4) . y
C12B C13B 1.378(4) . y
C13B C14B 1.369(5) . y
C14B C15B 1.364(5) . y
C15B C16B 1.389(4) . y
C11C C16C 1.381(4) . y
C11C C12C 1.391(4) . y
C12C C13C 1.373(4) . y
C13C C14C 1.376(4) . y
C14C C15C 1.375(4) . y
C15C C16C 1.380(4) . y
Cl1 O2 1.417(3) . y
Cl1 O1 1.420(2) . y
Cl1 O3 1.422(3) . y
Cl1 O4 1.424(3) . y
C21 Cl23 1.728(4) . y
C21 Cl22 1.733(4) . y
