#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:06:16 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059463.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_7059463
loop_
_publ_author_name
'Artem’ev, Alexander V.'
'Baranov, Andrey Yu.'
'Rakhmanova, Mariana I.'
'Malysheva, Svetlana F.'
'Samsonenko, Denis G.'
_publ_section_title
;
 Copper(i) halide polymers derived from
 tris[2-(pyridin-2-yl)ethyl]phosphine: halogen-tunable colorful
 luminescence spanning from deep blue to green
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6916
_journal_page_last               6922
_journal_paper_doi               10.1039/D0NJ00894J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C22 H25.5 Cu2 I2 N3.5 P'
_chemical_formula_weight         750.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-07 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                113.970(4)
_cell_angle_beta                 102.843(3)
_cell_angle_gamma                97.774(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4902(3)
_cell_length_b                   12.2629(5)
_cell_length_c                   12.5114(5)
_cell_measurement_reflns_used    6091
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      3.71
_cell_volume                     1254.92(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12408
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.343
_diffrn_reflns_theta_min         3.298
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       plate
_exptl_crystal_F_000             722
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeCN'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6409
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0207P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5532
_reflns_number_total             6409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00894j2.cif
_cod_data_source_block           anb55
_cod_depositor_comments
;Adding full bibliography for 7059463.cif.

 Adding full bibliography for 7059463.cif.
;
_cod_original_cell_volume        1254.92(9)
_cod_database_code               7059463
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.849
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.62437(3) 0.73579(3) 0.02641(3) 0.01700(7) Uani 1 1 d . . . . .
Cu2 Cu 0.48797(3) 1.08718(3) 0.10857(3) 0.01962(8) Uani 1 1 d . . . . .
I1 I 0.72229(2) 0.99686(2) 0.10878(2) 0.01635(5) Uani 1 1 d . . . . .
I2 I 0.39855(2) 0.67197(2) -0.17401(2) 0.01588(5) Uani 1 1 d . . . . .
P1 P 0.57069(7) 0.75026(6) 0.19455(6) 0.01371(13) Uani 1 1 d . . . . .
C11 C 0.4903(3) 0.8806(2) 0.2636(2) 0.0162(5) Uani 1 1 d . . . . .
H11A H 0.469432 0.881293 0.337947 0.019 Uiso 1 1 calc R U . . .
H11B H 0.563828 0.958819 0.289147 0.019 Uiso 1 1 calc R U . . .
C12 C 0.3458(3) 0.8729(2) 0.1741(2) 0.0169(5) Uani 1 1 d . . . . .
H12A H 0.364105 0.862652 0.096046 0.020 Uiso 1 1 calc R U . . .
H12B H 0.268669 0.799394 0.155790 0.020 Uiso 1 1 calc R U . . .
C13 C 0.2889(3) 0.9860(2) 0.2249(2) 0.0162(5) Uani 1 1 d . . . . .
C14 C 0.1752(3) 0.9860(2) 0.2789(2) 0.0207(6) Uani 1 1 d . . . . .
H14 H 0.132351 0.914028 0.283565 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1252(3) 1.0917(3) 0.3258(2) 0.0247(6) Uani 1 1 d . . . . .
H15 H 0.047170 1.093197 0.362171 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1913(3) 1.1946(3) 0.3185(3) 0.0280(7) Uani 1 1 d . . . . .
H16 H 0.159999 1.268633 0.350092 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3037(3) 1.1881(3) 0.2646(3) 0.0248(6) Uani 1 1 d . . . . .
H17 H 0.348832 1.259720 0.260424 0.030 Uiso 1 1 calc R U . . .
N1 N 0.3532(2) 1.08623(19) 0.21749(19) 0.0183(5) Uani 1 1 d . . . . .
C21 C 0.4440(3) 0.6222(2) 0.1943(2) 0.0169(5) Uani 1 1 d . . . . .
H21A H 0.504324 0.571490 0.218721 0.020 Uiso 1 1 calc R U . . .
H21B H 0.393188 0.656883 0.256860 0.020 Uiso 1 1 calc R U . . .
C22 C 0.3250(3) 0.5381(2) 0.0700(2) 0.0173(5) Uani 1 1 d . . . . .
H22A H 0.276857 0.589679 0.037340 0.021 Uiso 1 1 calc R U . . .
H22B H 0.373770 0.489922 0.010977 0.021 Uiso 1 1 calc R U . . .
C23 C 0.2077(3) 0.4511(2) 0.0804(2) 0.0151(5) Uani 1 1 d . . . . .
C24 C 0.1006(3) 0.4961(2) 0.1338(2) 0.0210(6) Uani 1 1 d . . . . .
H24 H 0.102037 0.580976 0.163315 0.025 Uiso 1 1 calc R U . . .
C25 C -0.0080(3) 0.4164(2) 0.1438(2) 0.0220(6) Uani 1 1 d . . . . .
H25 H -0.080940 0.446030 0.181162 0.026 Uiso 1 1 calc R U . . .
C26 C -0.0085(3) 0.2931(2) 0.0985(2) 0.0213(6) Uani 1 1 d . . . . .
H26 H -0.082428 0.235998 0.103055 0.026 Uiso 1 1 calc R U . . .
C27 C 0.1003(3) 0.2547(2) 0.0468(2) 0.0202(6) Uani 1 1 d . . . . .
H27 H 0.099020 0.169727 0.015506 0.024 Uiso 1 1 calc R U . . .
N2 N 0.2091(2) 0.33108(18) 0.03783(19) 0.0150(4) Uani 1 1 d . . . . .
C31 C 0.7364(3) 0.7814(2) 0.3201(2) 0.0174(5) Uani 1 1 d . . . . .
H31A H 0.800613 0.864380 0.347623 0.021 Uiso 1 1 calc R U . . .
H31B H 0.705834 0.780416 0.390435 0.021 Uiso 1 1 calc R U . . .
C32 C 0.8254(3) 0.6845(2) 0.2788(2) 0.0204(6) Uani 1 1 d . . . . .
H32A H 0.761212 0.602004 0.253387 0.024 Uiso 1 1 calc R U . . .
H32B H 0.851916 0.683603 0.206380 0.024 Uiso 1 1 calc R U . . .
C33 C 0.9656(3) 0.7079(2) 0.3774(2) 0.0171(5) Uani 1 1 d . . . . .
C34 C 0.9718(3) 0.6497(2) 0.4519(2) 0.0226(6) Uani 1 1 d . . . . .
H34 H 0.886486 0.590777 0.440169 0.027 Uiso 1 1 calc R U . . .
C35 C 1.1023(3) 0.6775(3) 0.5430(3) 0.0307(7) Uani 1 1 d . . . . .
H35 H 1.107919 0.638475 0.595225 0.037 Uiso 1 1 calc R U . . .
C36 C 1.2240(3) 0.7622(3) 0.5574(3) 0.0329(7) Uani 1 1 d . . . . .
H36 H 1.315629 0.783479 0.619562 0.040 Uiso 1 1 calc R U . . .
C37 C 1.2094(3) 0.8159(3) 0.4788(3) 0.0365(8) Uani 1 1 d . . . . .
H37 H 1.293939 0.874364 0.488575 0.044 Uiso 1 1 calc R U . . .
N3 N 1.0840(3) 0.7906(2) 0.3901(2) 0.0298(6) Uani 1 1 d . . . . .
N1A N 0.3574(13) 1.5202(12) 0.4184(12) 0.131(4) Uani 0.5 1 d D U P A -1
C1 C 0.454(2) 1.5055(18) 0.4764(19) 0.095(5) Uani 0.5 1 d D U P A -1
C2 C 0.545(2) 1.4517(18) 0.5382(18) 0.110(6) Uani 0.5 1 d D U P A -1
H2A H 0.582953 1.507689 0.626477 0.166 Uiso 0.5 1 calc R U P A -1
H2B H 0.629316 1.437662 0.505599 0.166 Uiso 0.5 1 calc R U P A -1
H2C H 0.485508 1.372851 0.524876 0.166 Uiso 0.5 1 calc R U P A -1
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'
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
I2 Cu1 I1 100.998(13) . . ?
P1 Cu1 I1 96.01(2) . . ?
P1 Cu1 I2 117.92(2) . . ?
N2 Cu1 I1 103.49(6) 2_665 . ?
N2 Cu1 I2 104.83(6) 2_665 . ?
N2 Cu1 P1 128.19(6) 2_665 . ?
I1 Cu2 Cu2 57.254(12) 2_675 2_675 ?
I1 Cu2 Cu2 59.611(12) . 2_675 ?
I1 Cu2 I1 116.865(12) . 2_675 ?
I1 Cu2 I2 103.400(12) . 2_675 ?
I1 Cu2 I2 104.774(13) 2_675 2_675 ?
I2 Cu2 Cu2 117.715(18) 2_675 2_675 ?
N1 Cu2 Cu2 134.35(6) . 2_675 ?
N1 Cu2 I1 99.69(6) . 2_675 ?
N1 Cu2 I1 124.67(6) . . ?
N1 Cu2 I2 105.62(6) . 2_675 ?
Cu2 I1 Cu1 75.153(12) 2_675 . ?
Cu2 I1 Cu1 108.216(11) . . ?
Cu2 I1 Cu2 63.135(12) . 2_675 ?
Cu1 I2 Cu2 78.430(12) . 2_675 ?
C11 P1 Cu1 113.78(8) . . ?
C11 P1 C21 102.17(11) . . ?
C21 P1 Cu1 121.77(8) . . ?
C31 P1 Cu1 112.68(8) . . ?
C31 P1 C11 102.44(11) . . ?
C31 P1 C21 101.58(12) . . ?
P1 C11 H11A 109.2 . . ?
P1 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 P1 111.85(16) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.0(2) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C14 C13 C12 120.7(2) . . ?
N1 C13 C12 117.4(2) . . ?
N1 C13 C14 122.0(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(2) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 118.1 . . ?
N1 C17 C16 123.8(3) . . ?
N1 C17 H17 118.1 . . ?
C13 N1 Cu2 125.13(16) . . ?
C13 N1 C17 117.4(2) . . ?
C17 N1 Cu2 116.12(18) . . ?
P1 C21 H21A 108.7 . . ?
P1 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 P1 114.31(18) . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 112.1(2) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C24 C23 C22 119.3(2) . . ?
N2 C23 C22 119.0(2) . . ?
N2 C23 C24 121.7(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 118.1 . . ?
N2 C27 C26 123.7(2) . . ?
N2 C27 H27 118.1 . . ?
C23 N2 Cu1 122.93(16) . 2_665 ?
C23 N2 C27 117.5(2) . . ?
C27 N2 Cu1 119.41(16) . 2_665 ?
P1 C31 H31A 109.5 . . ?
P1 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 P1 110.82(16) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C31 113.1(2) . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C34 C33 C32 122.2(2) . . ?
N3 C33 C32 115.7(2) . . ?
N3 C33 C34 122.0(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 121.0 . . ?
C35 C36 C37 118.0(3) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 H37 118.0 . . ?
N3 C37 C36 124.0(3) . . ?
N3 C37 H37 118.0 . . ?
C37 N3 C33 117.3(3) . . ?
N1A C1 C2 162.5(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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 I1 2.8747(4) . yes
Cu1 I2 2.6563(4) . yes
Cu1 P1 2.2168(7) . yes
Cu1 N2 2.0484(18) 2_665 yes
Cu2 Cu2 2.7735(6) 2_675 ?
Cu2 I1 2.6150(3) . yes
Cu2 I1 2.6820(4) 2_675 yes
Cu2 I2 2.7085(4) 2_675 yes
Cu2 N1 2.068(2) . yes
P1 C11 1.840(2) . ?
P1 C21 1.843(2) . ?
P1 C31 1.827(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.529(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.503(3) . ?
C13 C14 1.394(3) . ?
C13 N1 1.345(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9500 . ?
C17 N1 1.347(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.536(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.499(3) . ?
C23 C24 1.392(3) . ?
C23 N2 1.350(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(3) . ?
C27 H27 0.9500 . ?
C27 N2 1.353(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.535(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.502(3) . ?
C33 C34 1.381(4) . ?
C33 N3 1.341(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9500 . ?
C37 N3 1.333(4) . ?
N1A C1 1.118(9) . ?
C1 C2 1.435(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
