#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:36:34 +0100 (vie 25 de mar de 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014928.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_7014928
loop_
_publ_author_name
'Starosta, Radosław'
'Puchalska, Małgorzata'
'Cybińska, Joanna'
'Barys, Maciej'
'Mudring, Anja V.'
_publ_section_title
;
 Structures, electronic properties and solid state luminescence of
 Cu(i) iodide complexes with 2,9-dimethyl-1,10-phenanthroline and
 aliphatic aminomethylphosphines or triphenylphosphine
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2459
_journal_paper_doi               10.1039/c0dt01284j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C32 H27 Cu I N2 P, 2(C H Cl3)'
_chemical_formula_sum            'C34 H29 Cl6 Cu I N2 P'
_chemical_formula_weight         899.71
_chemical_name_common
'Iodo-(2,9-dimethyl-1,10-phenanthroline-N,N')-(triphenylphosphine-P)-copper(I), trichloromethane solvate'
_chemical_name_systematic
'Iodo-(2,9-dimethyl-1,10-phenanthroline-N,N')-(triphenylphosphine-P)-copper(I), trichloromethane solvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.873(4)
_cell_length_b                   9.582(2)
_cell_length_c                   21.537(4)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.86
_cell_volume                     3654.9(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, date)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, date)'
_computing_data_reduction        'CrysAlis RED '
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  KM4-CCD
_diffrn_measurement_method       /w
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54742
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction, CrysAlis RED 1.171.30'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         10444
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                6759
_reflns_number_total             10667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01284J.TXT
_cod_data_source_block           4N
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7014928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.04501(2) 0.27239(4) 0.170032(19) 0.01835(10) Uani 1 1 d . . .
I1 I 0.153474(13) 0.14885(2) 0.119594(11) 0.02115(7) Uani 1 1 d . . .
P1 P -0.00398(5) 0.17582(9) 0.24838(4) 0.01887(19) Uani 1 1 d . . .
C11 C -0.0931(2) 0.0809(4) 0.22752(16) 0.0208(7) Uani 1 1 d . . .
C12 C -0.0920(2) -0.0556(4) 0.20635(19) 0.0309(9) Uani 1 1 d . . .
H12 H -0.0450 -0.1015 0.2056 0.037 Uiso 1 1 calc R . .
C13 C -0.1585(3) -0.1258(4) 0.1864(2) 0.0365(10) Uani 1 1 d . . .
H13 H -0.1568 -0.2198 0.1726 0.044 Uiso 1 1 calc R . .
C14 C -0.2270(2) -0.0606(5) 0.18622(18) 0.0345(10) Uani 1 1 d . . .
H14 H -0.2726 -0.1094 0.1730 0.041 Uiso 1 1 calc R . .
C15 C -0.2289(2) 0.0760(5) 0.2055(2) 0.0404(11) Uani 1 1 d . . .
H15 H -0.2759 0.1227 0.2044 0.048 Uiso 1 1 calc R . .
C16 C -0.1621(2) 0.1460(4) 0.2264(2) 0.0325(9) Uani 1 1 d . . .
H16 H -0.1641 0.2400 0.2402 0.039 Uiso 1 1 calc R . .
C21 C -0.0300(2) 0.3097(4) 0.30310(17) 0.0220(8) Uani 1 1 d . . .
C22 C -0.0383(2) 0.2828(5) 0.36501(19) 0.0328(9) Uani 1 1 d . . .
H22 H -0.0303 0.1911 0.3813 0.039 Uiso 1 1 calc R . .
C23 C -0.0582(3) 0.3896(6) 0.4035(2) 0.0456(12) Uani 1 1 d . . .
H23 H -0.0640 0.3700 0.4458 0.055 Uiso 1 1 calc R . .
C24 C -0.0697(2) 0.5228(5) 0.3808(2) 0.0426(12) Uani 1 1 d . . .
H24 H -0.0822 0.5957 0.4075 0.051 Uiso 1 1 calc R . .
C25 C -0.0629(2) 0.5503(5) 0.3189(2) 0.0387(11) Uani 1 1 d . . .
H25 H -0.0716 0.6419 0.3027 0.046 Uiso 1 1 calc R . .
C26 C -0.0435(2) 0.4448(4) 0.2806(2) 0.0292(9) Uani 1 1 d . . .
H26 H -0.0393 0.4646 0.2380 0.035 Uiso 1 1 calc R . .
C31 C 0.0537(2) 0.0516(4) 0.29839(16) 0.0206(7) Uani 1 1 d . . .
C32 C 0.0235(2) -0.0447(4) 0.33677(18) 0.0281(9) Uani 1 1 d . . .
H32 H -0.0296 -0.0503 0.3363 0.034 Uiso 1 1 calc R . .
C33 C 0.0707(2) -0.1326(4) 0.37566(19) 0.0357(10) Uani 1 1 d . . .
H33 H 0.0496 -0.1970 0.4020 0.043 Uiso 1 1 calc R . .
C34 C 0.1479(2) -0.1272(4) 0.37636(18) 0.0286(9) Uani 1 1 d . . .
H34 H 0.1798 -0.1876 0.4031 0.034 Uiso 1 1 calc R . .
C35 C 0.1788(2) -0.0330(4) 0.33786(16) 0.0232(8) Uani 1 1 d . . .
H35 H 0.2320 -0.0287 0.3383 0.028 Uiso 1 1 calc R . .
C36 C 0.1317(2) 0.0553(4) 0.29847(16) 0.0220(8) Uani 1 1 d . . .
H36 H 0.1530 0.1183 0.2716 0.026 Uiso 1 1 calc R . .
N41 N -0.02386(16) 0.3653(3) 0.09625(13) 0.0188(6) Uani 1 1 d . . .
N42 N 0.08224(16) 0.4783(3) 0.18202(13) 0.0170(6) Uani 1 1 d . . .
C41 C -0.0741(2) 0.3062(4) 0.05260(17) 0.0242(8) Uani 1 1 d . . .
C42 C -0.1184(2) 0.3867(4) 0.00702(18) 0.0276(9) Uani 1 1 d . . .
H42 H -0.1539 0.3421 -0.0234 0.033 Uiso 1 1 calc R . .
C43 C -0.1108(2) 0.5288(4) 0.00615(18) 0.0274(9) Uani 1 1 d . . .
H43 H -0.1411 0.5830 -0.0245 0.033 Uiso 1 1 calc R . .
C44 C -0.0576(2) 0.5939(4) 0.05137(17) 0.0230(8) Uani 1 1 d . . .
C45 C -0.0439(2) 0.7413(4) 0.05263(19) 0.0299(9) Uani 1 1 d . . .
H45 H -0.0733 0.8004 0.0234 0.036 Uiso 1 1 calc R . .
C46 C 0.0107(2) 0.7971(4) 0.09529(18) 0.0287(9) Uani 1 1 d . . .
H46 H 0.0192 0.8949 0.0952 0.034 Uiso 1 1 calc R . .
C47 C 0.0561(2) 0.7121(4) 0.14051(17) 0.0227(8) Uani 1 1 d . . .
C48 C 0.1125(2) 0.7649(4) 0.18606(18) 0.0276(9) Uani 1 1 d . . .
H48 H 0.1234 0.8619 0.1878 0.033 Uiso 1 1 calc R . .
C49 C 0.1517(2) 0.6750(4) 0.22814(17) 0.0237(8) Uani 1 1 d . . .
H49 H 0.1898 0.7098 0.2594 0.028 Uiso 1 1 calc R . .
C50 C 0.13551(19) 0.5312(4) 0.22494(16) 0.0189(7) Uani 1 1 d . . .
C51 C -0.01512(19) 0.5072(4) 0.09496(16) 0.0190(7) Uani 1 1 d . . .
C52 C 0.0425(2) 0.5674(4) 0.14071(16) 0.0184(7) Uani 1 1 d . . .
C53 C -0.0797(2) 0.1499(4) 0.05364(19) 0.0316(9) Uani 1 1 d . . .
H53A H -0.0289 0.1095 0.0588 0.047 Uiso 1 1 calc R . .
H53B H -0.1079 0.1172 0.0142 0.047 Uiso 1 1 calc R . .
H53C H -0.1059 0.1210 0.0886 0.047 Uiso 1 1 calc R . .
C54 C 0.1764(2) 0.4307(4) 0.27092(17) 0.0242(8) Uani 1 1 d . . .
H54A H 0.1416 0.3949 0.2986 0.036 Uiso 1 1 calc R . .
H54B H 0.2186 0.4787 0.2960 0.036 Uiso 1 1 calc R . .
H54C H 0.1959 0.3530 0.2482 0.036 Uiso 1 1 calc R . .
C2R C -0.3058(3) 0.4847(4) 0.06031(18) 0.081(2) Uani 1 1 d D . .
H2R H -0.2754 0.4293 0.0333 0.098 Uiso 1 1 calc R . .
Cl6R Cl -0.40189(9) 0.44969(19) 0.03725(8) 0.0940(6) Uani 1 1 d D . .
Cl5R Cl -0.28015(17) 0.4349(3) 0.13797(10) 0.1675(13) Uani 1 1 d D . .
Cl4R Cl -0.28577(9) 0.66286(16) 0.05172(7) 0.0753(4) Uani 1 1 d D . .
C1R C 0.2053(2) 0.4249(5) 0.45463(18) 0.0285(10) Uani 0.876(5) 1 d PD A 1
H1R H 0.2469 0.4743 0.4369 0.034 Uiso 0.876(5) 1 calc PR A 1
Cl2R Cl 0.19676(10) 0.25555(16) 0.42328(6) 0.0361(4) Uani 0.876(5) 1 d PD A 1
Cl3R Cl 0.12150(15) 0.5163(3) 0.43367(11) 0.0500(7) Uani 0.876(5) 1 d PD A 1
Cl1R Cl 0.22685(8) 0.4204(3) 0.53676(6) 0.0544(7) Uani 0.876(5) 1 d PD A 1
A1 C 0.2112(6) 0.4814(10) 0.4464(4) 0.054(15) Uiso 0.124(5) 1 d PD A 2
H1 H 0.2448 0.5400 0.4234 0.064 Uiso 0.124(5) 1 calc PR A 2
A2 Cl 0.1171(7) 0.5319(14) 0.4232(6) 0.026(3) Uiso 0.124(5) 1 d PD A 2
A3 Cl 0.2352(5) 0.5087(12) 0.5265(4) 0.032(3) Uiso 0.124(5) 1 d PD A 2
A4 Cl 0.2250(6) 0.3049(10) 0.4286(4) 0.037(3) Uiso 0.124(5) 1 d PD A 2
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N41 Cu1 N42 80.53(11) . . ?
N41 Cu1 P1 120.66(8) . . ?
N42 Cu1 P1 117.04(8) . . ?
N41 Cu1 I1 105.75(8) . . ?
N42 Cu1 I1 103.67(8) . . ?
P1 Cu1 I1 121.20(3) . . ?
C31 P1 C11 102.91(17) . . ?
C31 P1 C21 104.31(16) . . ?
C11 P1 C21 102.43(17) . . ?
C31 P1 Cu1 118.27(12) . . ?
C11 P1 Cu1 116.17(12) . . ?
C21 P1 Cu1 110.95(12) . . ?
C16 C11 C12 118.2(4) . . ?
C16 C11 P1 121.6(3) . . ?
C12 C11 P1 119.8(3) . . ?
C13 C12 C11 120.8(4) . . ?
C14 C13 C12 120.5(4) . . ?
C13 C14 C15 119.3(4) . . ?
C14 C15 C16 120.2(4) . . ?
C11 C16 C15 120.9(4) . . ?
C22 C21 C26 118.2(4) . . ?
C22 C21 P1 123.7(3) . . ?
C26 C21 P1 118.1(3) . . ?
C21 C22 C23 120.4(4) . . ?
C24 C23 C22 120.6(4) . . ?
C23 C24 C25 119.5(4) . . ?
C26 C25 C24 120.0(4) . . ?
C25 C26 C21 121.3(4) . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 P1 123.3(3) . . ?
C36 C31 P1 117.9(3) . . ?
C33 C32 C31 120.5(4) . . ?
C34 C33 C32 120.6(4) . . ?
C33 C34 C35 119.8(3) . . ?
C34 C35 C36 120.0(3) . . ?
C31 C36 C35 120.4(3) . . ?
C41 N41 C51 118.3(3) . . ?
C41 N41 Cu1 129.1(2) . . ?
C51 N41 Cu1 112.6(2) . . ?
C50 N42 C52 118.4(3) . . ?
C50 N42 Cu1 129.1(2) . . ?
C52 N42 Cu1 112.5(2) . . ?
N41 C41 C42 121.4(3) . . ?
N41 C41 C53 116.9(3) . . ?
C42 C41 C53 121.7(3) . . ?
C43 C42 C41 120.5(4) . . ?
C42 C43 C44 119.3(3) . . ?
C51 C44 C43 117.1(3) . . ?
C51 C44 C45 119.8(3) . . ?
C43 C44 C45 123.1(3) . . ?
C46 C45 C44 120.4(4) . . ?
C45 C46 C47 121.7(4) . . ?
C48 C47 C52 117.5(3) . . ?
C48 C47 C46 123.9(3) . . ?
C52 C47 C46 118.7(3) . . ?
C49 C48 C47 119.4(3) . . ?
C48 C49 C50 119.9(3) . . ?
N42 C50 C49 121.9(3) . . ?
N42 C50 C54 116.9(3) . . ?
C49 C50 C54 121.1(3) . . ?
N41 C51 C44 123.4(3) . . ?
N41 C51 C52 117.1(3) . . ?
C44 C51 C52 119.5(3) . . ?
N42 C52 C47 123.0(3) . . ?
N42 C52 C51 117.1(3) . . ?
C47 C52 C51 119.9(3) . . ?
Cl5R C2R Cl6R 109.9(2) . . ?
Cl5R C2R Cl4R 109.7(2) . . ?
Cl6R C2R Cl4R 111.1(3) . . ?
Cl3R C1R Cl2R 109.8(2) . . ?
Cl3R C1R Cl1R 109.7(2) . . ?
Cl2R C1R Cl1R 111.1(2) . . ?
A3 A1 A2 109.8(2) . . ?
A3 A1 A4 109.7(2) . . ?
A2 A1 A4 111.1(3) . . ?
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 N41 2.075(3) . ?
Cu1 N42 2.087(3) . ?
Cu1 P1 2.2064(11) . ?
Cu1 I1 2.6280(7) . ?
P1 C31 1.827(4) . ?
P1 C11 1.837(4) . ?
P1 C21 1.844(4) . ?
C11 C16 1.379(5) . ?
C11 C12 1.387(5) . ?
C12 C13 1.382(6) . ?
C13 C14 1.375(6) . ?
C14 C15 1.375(6) . ?
C15 C16 1.390(6) . ?
C21 C22 1.385(5) . ?
C21 C26 1.392(5) . ?
C22 C23 1.392(6) . ?
C23 C24 1.373(7) . ?
C24 C25 1.379(7) . ?
C25 C26 1.379(6) . ?
C31 C32 1.395(5) . ?
C31 C36 1.395(5) . ?
C32 C33 1.389(5) . ?
C33 C34 1.378(6) . ?
C34 C35 1.390(5) . ?
C35 C36 1.397(5) . ?
N41 C41 1.335(5) . ?
N41 C51 1.369(4) . ?
N42 C50 1.335(4) . ?
N42 C52 1.362(4) . ?
C41 C42 1.406(5) . ?
C41 C53 1.502(5) . ?
C42 C43 1.368(5) . ?
C43 C44 1.412(5) . ?
C44 C51 1.398(5) . ?
C44 C45 1.433(5) . ?
C45 C46 1.357(6) . ?
C46 C47 1.434(5) . ?
C47 C48 1.403(5) . ?
C47 C52 1.408(5) . ?
C48 C49 1.372(5) . ?
C49 C50 1.409(5) . ?
C50 C54 1.499(5) . ?
C51 C52 1.446(5) . ?
C2R Cl5R 1.740(4) . ?
C2R Cl6R 1.755(4) . ?
C2R Cl4R 1.759(4) . ?
C1R Cl3R 1.741(4) . ?
C1R Cl2R 1.756(4) . ?
C1R Cl1R 1.759(4) . ?
A1 A3 1.741(4) . ?
A1 A2 1.756(4) . ?
A1 A4 1.759(4) . ?
