#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:01:12 +0100 (jue 07 de nov de 2019) $
#$Revision: 224164 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/86/7048606.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_7048606
loop_
_publ_author_name
'Vacher, Antoine'
'Amar, Anissa'
'Camerel, Franck'
'Molard, Yann'
'Latouche, Camille'
'Roisnel, Thierry'
'Dorcet, Vincent'
'Boucekkine, Abdou'
'Akdas-Kiliç, Huriye'
'Achard, Mathieu'
_publ_section_title
;
 Modulation of emission properties of phosphine-sulfonate ligand
 containing copper complexes: playing with solvato-, thermo-, and
 mechanochromism.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2128
_journal_page_last               2134
_journal_paper_doi               10.1039/c8dt04502j
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H42 Cu2 N2 O6 P2 S2'
_chemical_formula_sum            'C36 H42 Cu2 N2 O6 P2 S2'
_chemical_formula_weight         851.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-07-24 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                109.783(2)
_cell_angle_beta                 108.389(2)
_cell_angle_gamma                93.792(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3918(7)
_cell_length_b                   9.9958(7)
_cell_length_c                   12.8416(10)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.26
_cell_measurement_wavelength     0.71073
_cell_volume                     943.65(13)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19492
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.073
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0280
_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)+(0.0412P)²+0.5991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                4128
_reflns_number_total             4317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04502j2.cif
_cod_data_source_block           MACUO6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Triclinic' changed to
'triclinic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048602--7048607.cif.
;
_cod_database_code               7048606
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
Cu1 Cu 0.57981(3) 0.98171(2) 0.63035(2) 0.01697(8) Uani 1 1 d . .
P1 P 0.46502(5) 0.84312(4) 0.23058(4) 0.01329(10) Uani 1 1 d . .
N1 N 0.7236(2) 0.83816(17) 0.61387(14) 0.0214(3) Uani 1 1 d . .
S1 S 0.26279(5) 0.74253(4) 0.38804(4) 0.01622(10) Uani 1 1 d . .
O1 O 0.35877(16) 0.89052(13) 0.46903(11) 0.0169(2) Uani 1 1 d . .
O2 O 0.2038(2) 0.66666(16) 0.45107(15) 0.0314(3) Uani 1 1 d . .
O3 O 0.13432(17) 0.74479(15) 0.28308(13) 0.0260(3) Uani 1 1 d . .
C1 C 0.8185(2) 0.76437(19) 0.59901(17) 0.0209(4) Uani 1 1 d . .
C2 C 0.9410(3) 0.6710(2) 0.5806(2) 0.0337(5) Uani 1 1 d . .
H2A H 0.9703 0.6735 0.5131 0.051 Uiso 1 1 calc R U
H2B H 0.8906 0.5714 0.5643 0.051 Uiso 1 1 calc R U
H2C H 1.0447 0.7051 0.6520 0.051 Uiso 1 1 calc R U
C3 C 0.4138(2) 0.64533(18) 0.33777(15) 0.0152(3) Uani 1 1 d . .
C4 C 0.4391(2) 0.52375(19) 0.36569(16) 0.0206(4) Uani 1 1 d . .
H4 H 0.3808 0.4997 0.4114 0.025 Uiso 1 1 calc R U
C5 C 0.5481(3) 0.4368(2) 0.32779(19) 0.0280(4) Uani 1 1 d . .
H5 H 0.5637 0.3534 0.3468 0.034 Uiso 1 1 calc R U
C6 C 0.6333(3) 0.4730(2) 0.2624(2) 0.0326(5) Uani 1 1 d . .
H6 H 0.7085 0.4145 0.2362 0.039 Uiso 1 1 calc R U
C7 C 0.6094(3) 0.5950(2) 0.23452(19) 0.0275(4) Uani 1 1 d . .
H7 H 0.6697 0.6186 0.1897 0.033 Uiso 1 1 calc R U
C8 C 0.4995(2) 0.68417(18) 0.27050(15) 0.0169(3) Uani 1 1 d . .
C9 C 0.2845(2) 0.76685(19) 0.08995(15) 0.0177(3) Uani 1 1 d . .
C10 C 0.2376(3) 0.6187(2) 0.02046(17) 0.0262(4) Uani 1 1 d . .
H10 H 0.3043 0.5539 0.0445 0.031 Uiso 1 1 calc R U
C11 C 0.0948(3) 0.5653(3) -0.08309(18) 0.0345(5) Uani 1 1 d . .
H11 H 0.0627 0.4641 -0.1288 0.041 Uiso 1 1 calc R U
C12 C -0.0010(3) 0.6591(3) -0.11988(19) 0.0395(6) Uani 1 1 d . .
H12 H -0.0983 0.6225 -0.1913 0.047 Uiso 1 1 calc R U
C13 C 0.0448(3) 0.8061(3) -0.0529(2) 0.0440(6) Uani 1 1 d . .
H13 H -0.0204 0.8706 -0.0789 0.053 Uiso 1 1 calc R U
C14 C 0.1861(3) 0.8602(2) 0.05277(19) 0.0315(5) Uani 1 1 d . .
H14 H 0.2153 0.9611 0.0995 0.038 Uiso 1 1 calc R U
C15 C 0.6507(2) 0.9016(2) 0.19320(17) 0.0209(4) Uani 1 1 d . .
C16 C 0.6233(3) 1.0485(2) 0.1830(2) 0.0331(5) Uani 1 1 d . .
H16A H 0.7151 1.0864 0.1627 0.050 Uiso 1 1 calc R U
H16B H 0.6248 1.1172 0.2590 0.050 Uiso 1 1 calc R U
H16C H 0.5126 1.0351 0.1210 0.050 Uiso 1 1 calc R U
C17 C 0.6597(3) 0.8017(2) 0.0752(2) 0.0321(5) Uani 1 1 d . .
H17A H 0.7514 0.8473 0.0591 0.048 Uiso 1 1 calc R U
H17B H 0.5502 0.7851 0.0111 0.048 Uiso 1 1 calc R U
H17C H 0.6833 0.7089 0.0802 0.048 Uiso 1 1 calc R U
C18 C 0.8165(3) 0.9285(3) 0.2985(2) 0.0349(5) Uani 1 1 d . .
H18A H 0.8379 0.8360 0.3052 0.052 Uiso 1 1 calc R U
H18B H 0.8052 0.9928 0.3716 0.052 Uiso 1 1 calc R U
H18C H 0.9123 0.9737 0.2859 0.052 Uiso 1 1 calc R U
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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'
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
N1 Cu1 O1 103.91(6) . .
N1 Cu1 P1 139.73(5) . 2_676
O1 Cu1 P1 112.82(4) . 2_676
N1 Cu1 O1 103.44(6) . 2_676
O1 Cu1 O1 80.36(5) . 2_676
P1 Cu1 O1 98.52(3) 2_676 2_676
C9 P1 C8 102.49(8) . .
C9 P1 C15 105.38(8) . .
C8 P1 C15 109.22(8) . .
C9 P1 Cu1 114.63(6) . 2_676
C8 P1 Cu1 111.75(6) . 2_676
C15 P1 Cu1 112.69(6) . 2_676
C1 N1 Cu1 171.22(16) . .
O3 S1 O2 115.97(10) . .
O3 S1 O1 111.09(8) . .
O2 S1 O1 111.10(9) . .
O3 S1 C3 105.86(8) . .
O2 S1 C3 105.75(8) . .
O1 S1 C3 106.32(8) . .
S1 O1 Cu1 135.52(8) . .
S1 O1 Cu1 111.41(7) . 2_676
Cu1 O1 Cu1 99.64(5) . 2_676
N1 C1 C2 179.5(2) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 C8 120.73(16) . .
C4 C3 S1 115.79(13) . .
C8 C3 S1 123.44(13) . .
C5 C4 C3 121.05(17) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C6 C5 C4 119.16(18) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 C7 120.15(18) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C8 122.10(18) . .
C6 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C7 C8 C3 116.80(16) . .
C7 C8 P1 121.83(14) . .
C3 C8 P1 121.36(13) . .
C14 C9 C10 118.79(18) . .
C14 C9 P1 118.28(14) . .
C10 C9 P1 122.89(15) . .
C11 C10 C9 120.7(2) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C12 C11 C10 120.0(2) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.0(2) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 120.2(2) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C9 C14 C13 120.2(2) . .
C9 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C18 C15 C17 112.29(17) . .
C18 C15 C16 108.19(18) . .
C17 C15 C16 107.35(17) . .
C18 C15 P1 108.49(14) . .
C17 C15 P1 115.73(14) . .
C16 C15 P1 104.24(13) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9351(16) .
Cu1 O1 2.1533(12) .
Cu1 P1 2.1889(5) 2_676
Cu1 O1 2.2264(12) 2_676
P1 C9 1.8237(18) .
P1 C8 1.8410(17) .
P1 C15 1.8821(18) .
P1 Cu1 2.1889(5) 2_676
N1 C1 1.137(2) .
S1 O3 1.4444(14) .
S1 O2 1.4470(14) .
S1 O1 1.4803(12) .
S1 C3 1.7950(17) .
O1 Cu1 2.2264(12) 2_676
C1 C2 1.454(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.390(2) .
C3 C8 1.412(2) .
C4 C5 1.389(3) .
C4 H4 0.9500 .
C5 C6 1.378(3) .
C5 H5 0.9500 .
C6 C7 1.392(3) .
C6 H6 0.9500 .
C7 C8 1.399(2) .
C7 H7 0.9500 .
C9 C14 1.391(3) .
C9 C10 1.396(3) .
C10 C11 1.385(3) .
C10 H10 0.9500 .
C11 C12 1.381(4) .
C11 H11 0.9500 .
C12 C13 1.381(4) .
C12 H12 0.9500 .
C13 C14 1.394(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C18 1.535(3) .
C15 C17 1.535(3) .
C15 C16 1.543(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 S1 O1 Cu1 -172.76(10) . .
O2 S1 O1 Cu1 56.55(13) . .
C3 S1 O1 Cu1 -58.04(12) . .
O3 S1 O1 Cu1 -41.76(10) . 2_676
O2 S1 O1 Cu1 -172.46(8) . 2_676
C3 S1 O1 Cu1 72.95(8) . 2_676
O3 S1 C3 C4 -122.43(14) . .
O2 S1 C3 C4 1.15(16) . .
O1 S1 C3 C4 119.34(14) . .
O3 S1 C3 C8 55.49(16) . .
O2 S1 C3 C8 179.07(15) . .
O1 S1 C3 C8 -62.74(16) . .
C8 C3 C4 C5 -0.4(3) . .
S1 C3 C4 C5 177.62(15) . .
C3 C4 C5 C6 0.5(3) . .
C4 C5 C6 C7 -0.2(4) . .
C5 C6 C7 C8 -0.3(4) . .
C6 C7 C8 C3 0.5(3) . .
C6 C7 C8 P1 -178.65(18) . .
C4 C3 C8 C7 -0.2(3) . .
S1 C3 C8 C7 -177.98(15) . .
C4 C3 C8 P1 179.00(13) . .
S1 C3 C8 P1 1.2(2) . .
C9 P1 C8 C7 89.85(17) . .
C15 P1 C8 C7 -21.54(19) . .
Cu1 P1 C8 C7 -146.92(15) 2_676 .
C9 P1 C8 C3 -89.26(15) . .
C15 P1 C8 C3 159.35(14) . .
Cu1 P1 C8 C3 33.98(16) 2_676 .
C8 P1 C9 C14 158.55(16) . .
C15 P1 C9 C14 -87.21(17) . .
Cu1 P1 C9 C14 37.27(18) 2_676 .
C8 P1 C9 C10 -19.10(17) . .
C15 P1 C9 C10 95.14(16) . .
Cu1 P1 C9 C10 -140.37(14) 2_676 .
C14 C9 C10 C11 -0.6(3) . .
P1 C9 C10 C11 177.08(16) . .
C9 C10 C11 C12 1.3(3) . .
C10 C11 C12 C13 -0.6(4) . .
C11 C12 C13 C14 -0.9(4) . .
C10 C9 C14 C13 -0.9(3) . .
P1 C9 C14 C13 -178.60(19) . .
C12 C13 C14 C9 1.6(4) . .
C9 P1 C15 C18 -164.83(14) . .
C8 P1 C15 C18 -55.36(15) . .
Cu1 P1 C15 C18 69.47(14) 2_676 .
C9 P1 C15 C17 -37.58(17) . .
C8 P1 C15 C17 71.89(17) . .
Cu1 P1 C15 C17 -163.28(13) 2_676 .
C9 P1 C15 C16 80.06(15) . .
C8 P1 C15 C16 -170.47(14) . .
Cu1 P1 C15 C16 -45.64(15) 2_676 .
