#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501037.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_4501037
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 Cl5 Cu N3 O4 P'
_chemical_formula_weight         829.39
_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                 102.275(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0417(11)
_cell_length_b                   17.3398(14)
_cell_length_c                   19.8809(12)
_cell_measurement_reflns_used    768
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.100
_cell_volume                     3719.4(5)
_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 0.950
_diffrn_measured_fraction_theta_max 0.948
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50235
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular fragment'
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0649
_refine_ls_R_factor_obs          0.0649
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0479P)²+11.8405P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1531
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_obs         0.1344
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                5751
_reflns_number_observed          5751
_reflns_number_total             8370
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2006502_si_001.cif
_cod_data_source_block           FEMK58
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4501037
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 0.79925(4) -0.50387(3) 0.21974(2) 0.02238(13) Uani 1 d .
P1 P 0.09902(9) 0.00539(6) 0.36248(5) 0.0225(2) Uani 1 d .
N1 N 0.3294(3) -0.09075(18) 0.28816(15) 0.0245(7) Uani 1 d .
N2 N 0.6964(3) -0.40941(18) 0.23952(16) 0.0261(7) Uani 1 d .
N3 N 0.1021(3) -0.02020(19) 0.18024(16) 0.0289(7) Uani 1 d .
C1 C 0.4184(4) -0.0860(2) 0.2522(2) 0.0309(9) Uani 1 d .
H1 H 0.4320 -0.0381 0.2328 0.037 Uiso 1 calc R
C2 C 0.4910(4) -0.1471(2) 0.2422(2) 0.0304(9) Uani 1 d .
H2 H 0.5506 -0.1413 0.2152 0.036 Uiso 1 calc R
C3 C 0.4759(4) -0.2172(2) 0.27211(18) 0.0260(8) Uani 1 d .
C4 C 0.3879(4) -0.2220(2) 0.3117(2) 0.0314(9) Uani 1 d .
H4 H 0.3770 -0.2682 0.3344 0.038 Uiso 1 calc R
C5 C 0.3161(4) -0.1583(2) 0.31768(19) 0.0285(9) Uani 1 d .
H5 H 0.2548 -0.1628 0.3438 0.034 Uiso 1 calc R
C6 C 0.5511(4) -0.2843(2) 0.26080(19) 0.0262(8) Uani 1 d .
C7 C 0.5706(4) -0.3013(2) 0.1964(2) 0.0337(10) Uani 1 d .
H7 H 0.5353 -0.2703 0.1585 0.040 Uiso 1 calc R
C8 C 0.6421(4) -0.3639(2) 0.1877(2) 0.0329(9) Uani 1 d .
H8 H 0.6533 -0.3752 0.1431 0.039 Uiso 1 calc R
C9 C 0.6761(4) -0.3928(2) 0.30147(19) 0.0279(9) Uani 1 d .
H9 H 0.7131 -0.4244 0.3386 0.033 Uiso 1 calc R
C10 C 0.6043(4) -0.3322(2) 0.3143(2) 0.0294(9) Uani 1 d .
H10 H 0.5916 -0.3236 0.3590 0.035 Uiso 1 calc R
C11 C 0.0176(4) 0.0324(3) 0.1528(2) 0.0360(10) Uani 1 d .
H11 H -0.0148 0.0646 0.1827 0.043 Uiso 1 calc R
C12 C -0.0245(4) 0.0420(3) 0.0829(2) 0.0365(10) Uani 1 d .
H12 H -0.0833 0.0804 0.0661 0.044 Uiso 1 calc R
C13 C 0.0198(4) -0.0049(2) 0.03794(18) 0.0283(8) Uani 1 d .
C14 C 0.1046(4) -0.0610(2) 0.0662(2) 0.0383(11) Uani 1 d .
H14 H 0.1365 -0.0951 0.0375 0.046 Uiso 1 calc R
C15 C 0.1416(4) -0.0664(2) 0.1362(2) 0.0368(10) Uani 1 d .
H15 H 0.1986 -0.1053 0.1543 0.044 Uiso 1 calc R
C21A C -0.0208(4) 0.0788(2) 0.35271(19) 0.0259(8) Uani 1 d .
C22A C -0.1231(4) 0.0728(3) 0.3819(2) 0.0341(10) Uani 1 d .
H22A H -0.1366 0.0273 0.4049 0.041 Uiso 1 calc R
C23A C -0.2058(4) 0.1334(3) 0.3775(2) 0.0431(11) Uani 1 d .
H23A H -0.2748 0.1293 0.3980 0.052 Uiso 1 calc R
C24A C -0.1871(5) 0.1994(3) 0.3431(3) 0.0475(12) Uani 1 d .
H24A H -0.2429 0.2408 0.3405 0.057 Uiso 1 calc R
C25A C -0.0878(5) 0.2054(3) 0.3124(3) 0.0483(12) Uani 1 d .
H25A H -0.0759 0.2505 0.2884 0.058 Uiso 1 calc R
C26A C -0.0051(4) 0.1451(3) 0.3169(2) 0.0382(10) Uani 1 d .
H26A H 0.0625 0.1491 0.2953 0.046 Uiso 1 calc R
C21B C 0.0221(4) -0.0859(2) 0.3714(2) 0.0270(8) Uani 1 d .
C22B C 0.0561(4) -0.1343(2) 0.4272(2) 0.0347(10) Uani 1 d .
H22B H 0.1132 -0.1173 0.4664 0.042 Uiso 1 calc R
C23B C 0.0069(5) -0.2076(3) 0.4259(3) 0.0494(13) Uani 1 d .
H23B H 0.0315 -0.2402 0.4641 0.059 Uiso 1 calc R
C24B C -0.0773(5) -0.2331(3) 0.3697(3) 0.0555(14) Uani 1 d .
H24B H -0.1098 -0.2833 0.3689 0.067 Uiso 1 calc R
C25B C -0.1137(6) -0.1850(3) 0.3145(3) 0.0602(15) Uani 1 d .
H25B H -0.1731 -0.2018 0.2762 0.072 Uiso 1 calc R
C26B C -0.0640(5) -0.1120(3) 0.3147(2) 0.0457(12) Uani 1 d .
H26B H -0.0885 -0.0799 0.2761 0.055 Uiso 1 calc R
C21C C 0.1971(4) 0.0269(2) 0.44642(18) 0.0250(8) Uani 1 d .
C22C C 0.2975(4) -0.0211(3) 0.4713(2) 0.0329(9) Uani 1 d .
H22C H 0.3110 -0.0648 0.4458 0.039 Uiso 1 calc R
C23C C 0.3775(4) -0.0050(3) 0.5330(2) 0.0404(11) Uani 1 d .
H23C H 0.4431 -0.0388 0.5507 0.049 Uiso 1 calc R
C24C C 0.3608(5) 0.0608(3) 0.5685(2) 0.0516(13) Uani 1 d .
H24C H 0.4164 0.0727 0.6100 0.062 Uiso 1 calc R
C25C C 0.2638(5) 0.1089(3) 0.5438(2) 0.0529(14) Uani 1 d .
H25C H 0.2534 0.1539 0.5683 0.063 Uiso 1 calc R
C26C C 0.1810(4) 0.0923(3) 0.4833(2) 0.0370(10) Uani 1 d .
H26C H 0.1137 0.1253 0.4672 0.044 Uiso 1 calc R
Cl1 Cl -0.36505(11) 0.21793(6) -0.00048(6) 0.0415(3) Uani 1 d .
O1 O -0.4650(4) 0.1938(3) 0.0293(2) 0.0759(12) Uani 1 d .
O2 O -0.2589(4) 0.1790(3) 0.0354(3) 0.1030(18) Uani 1 d .
O3 O -0.3840(5) 0.1959(3) -0.0698(2) 0.0911(16) Uani 1 d .
O4 O -0.3470(6) 0.2971(2) 0.0062(3) 0.113(2) Uani 1 d .
C31 C 0.6279(7) 1.0327(4) 0.1087(4) 0.087(2) Uani 1 d .
H31A H 0.6056 1.0827 0.0864 0.105 Uiso 1 calc R
H31B H 0.6926 1.0097 0.0882 0.105 Uiso 1 calc R
Cl32 Cl 0.5004(2) 0.97401(11) 0.09349(8) 0.0899(6) Uani 1 d .
Cl33 Cl 0.6858(2) 1.04713(12) 0.19609(12) 0.0994(6) Uani 1 d .
C41 C 0.7336(8) 0.8113(5) 0.0558(3) 0.094(2) Uani 1 d .
H41A H 0.7508 0.7562 0.0521 0.113 Uiso 1 calc R
H41B H 0.6438 0.8173 0.0505 0.113 Uiso 1 calc R
Cl42 Cl 0.8051(2) 0.84282(15) 0.13518(9) 0.1109(8) Uani 1 d .
Cl43 Cl 0.7794(2) 0.8591(2) -0.00890(9) 0.1491(13) 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'
Cl Cl 0.1484 0.1585 '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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 100.79(13) 2_645 2_645 y
N1 Cu1 N2 101.29(13) 2_645 . y
N3 Cu1 N2 97.07(12) 2_645 . y
N1 Cu1 P1 117.10(9) 2_645 2_645 y
N3 Cu1 P1 118.69(10) 2_645 2_645 y
N2 Cu1 P1 118.29(9) . 2_645 y
C21A P1 C21B 105.97(18) . . y
C21A P1 C21C 103.42(18) . . y
C21B P1 C21C 106.63(18) . . y
C21A P1 Cu1 116.86(13) . 2_655 y
C21B P1 Cu1 109.55(13) . 2_655 y
C21C P1 Cu1 113.65(13) . 2_655 y
C5 N1 C1 116.9(3) . . y
C5 N1 Cu1 122.7(3) . 2_655 y
C1 N1 Cu1 119.3(3) . 2_655 y
C9 N2 C8 116.8(3) . . y
C9 N2 Cu1 123.5(3) . . y
C8 N2 Cu1 119.6(3) . . y
C15 N3 C11 116.2(3) . . y
C15 N3 Cu1 122.4(3) . 2_655 y
C11 N3 Cu1 118.5(3) . 2_655 y
N1 C1 C2 123.4(4) . . y
C1 C2 C3 119.5(4) . . y
C4 C3 C2 117.7(4) . . y
C4 C3 C6 121.9(4) . . y
C2 C3 C6 120.4(4) . . y
C3 C4 C5 119.3(4) . . y
N1 C5 C4 123.1(4) . . y
C7 C6 C10 117.6(4) . . y
C7 C6 C3 121.1(3) . . y
C10 C6 C3 121.3(3) . . y
C8 C7 C6 119.6(4) . . y
N2 C8 C7 123.1(4) . . y
N2 C9 C10 123.8(4) . . y
C9 C10 C6 119.1(4) . . y
N3 C11 C12 123.4(4) . . y
C13 C12 C11 119.6(4) . . y
C12 C13 C14 117.2(3) . . y
C12 C13 C13 121.6(5) . 3 y
C14 C13 C13 121.3(5) . 3 y
C15 C14 C13 119.4(4) . . y
N3 C15 C14 124.1(4) . . y
C22A C21A C26A 118.8(4) . . y
C22A C21A P1 123.1(3) . . y
C26A C21A P1 118.0(3) . . y
C21A C22A C23A 120.4(4) . . y
C24A C23A C22A 119.9(4) . . y
C25A C24A C23A 120.4(4) . . y
C24A C25A C26A 119.8(4) . . y
C25A C26A C21A 120.7(4) . . y
C22B C21B C26B 118.5(4) . . y
C22B C21B P1 123.7(3) . . y
C26B C21B P1 117.2(3) . . y
C21B C22B C23B 120.5(4) . . y
C24B C23B C22B 120.7(5) . . y
C23B C24B C25B 119.4(5) . . y
C24B C25B C26B 120.6(5) . . y
C25B C26B C21B 120.4(5) . . y
C26C C21C C22C 119.0(4) . . y
C26C C21C P1 122.3(3) . . y
C22C C21C P1 118.5(3) . . y
C23C C22C C21C 120.4(4) . . y
C24C C23C C22C 119.7(4) . . y
C25C C24C C23C 120.2(4) . . y
C24C C25C C26C 120.7(5) . . y
C25C C26C C21C 119.9(4) . . y
O4 Cl1 O3 110.6(3) . . y
O4 Cl1 O2 109.7(4) . . y
O3 Cl1 O2 107.6(3) . . y
O4 Cl1 O1 111.0(3) . . y
O3 Cl1 O1 111.3(3) . . y
O2 Cl1 O1 106.5(3) . . y
Cl32 C31 Cl33 112.1(4) . . y
Cl43 C41 Cl42 113.1(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 N1 2.053(3) 2_645 y
Cu1 N3 2.074(3) 2_645 y
Cu1 N2 2.078(3) . y
Cu1 P1 2.1771(10) 2_645 y
P1 C21A 1.816(4) . y
P1 C21B 1.822(4) . y
P1 C21C 1.824(4) . y
P1 Cu1 2.1772(10) 2_655 y
N1 C5 1.332(5) . y
N1 C1 1.335(5) . y
N1 Cu1 2.053(3) 2_655 y
N2 C9 1.329(5) . y
N2 C8 1.335(5) . y
N3 C15 1.327(5) . y
N3 C11 1.335(5) . y
N3 Cu1 2.074(3) 2_655 y
C1 C2 1.369(6) . y
C2 C3 1.378(5) . y
C3 C4 1.376(5) . y
C3 C6 1.474(5) . y
C4 C5 1.380(5) . y
C6 C7 1.376(5) . y
C6 C10 1.380(5) . y
C7 C8 1.375(6) . y
C9 C10 1.372(5) . y
C11 C12 1.380(6) . y
C12 C13 1.373(6) . y
C13 C14 1.383(6) . y
C13 C13 1.488(7) 3 y
C14 C15 1.368(5) . y
C21A C22A 1.379(6) . y
C21A C26A 1.382(6) . y
C22A C23A 1.382(6) . y
C23A C24A 1.372(7) . y
C24A C25A 1.367(7) . y
C25A C26A 1.379(6) . y
C21B C22B 1.378(6) . y
C21B C26B 1.388(6) . y
C22B C23B 1.379(6) . y
C23B C24B 1.367(7) . y
C24B C25B 1.369(8) . y
C25B C26B 1.379(7) . y
C21C C26C 1.383(6) . y
C21C C22C 1.390(6) . y
C22C C23C 1.380(6) . y
C23C C24C 1.375(7) . y
C24C C25C 1.363(7) . y
C25C C26C 1.378(6) . y
Cl1 O4 1.389(4) . y
Cl1 O3 1.402(4) . y
Cl1 O2 1.408(5) . y
Cl1 O1 1.421(4) . y
C31 Cl32 1.711(7) . y
C31 Cl33 1.737(8) . y
C41 Cl43 1.695(7) . y
C41 Cl42 1.698(7) . y
