Mechanochromic properties in a mononuclear Cu(I) complex without cuprophilic interactions.
Yu, Xiao; Li, Xiaoyue; Cai, Zelun; Sun, Lingzhi; Wang, Chengbo; Rao, Haixia; Wei, Chen; Bian, Zuqiang; Jin, Qionghua; Liu, Zhiwei; Chemical communications (Cambridge, England) 57 (2021) 5082–5085; doi:10.1039/d1cc01229k

data_1561777
_publ_section_title
;
 Mechanochromic properties in a mononuclear Cu(I) complex without
 cuprophilic interactions.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5082
_journal_page_last               5085
_journal_paper_doi               10.1039/d1cc01229k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C34 H30 B Cu N4 P2 S, C H2 Cl2'
_chemical_formula_sum            'C35 H32 B Cl2 Cu N4 P2 S'
_chemical_formula_weight         747.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-19 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.6573(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.20173(11)
_cell_length_b                   8.45092(9)
_cell_length_c                   18.9038(2)
_cell_measurement_reflns_used    8860
_cell_measurement_temperature    173
_cell_measurement_theta_max      73.5110
_cell_measurement_theta_min      4.7050
_cell_volume                     1777.46(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -17.00  89.00   0.50    0.50    --    0.00  37.00  60.00  212
  2  \w    -89.00  18.00   0.50    0.50    --    0.00 -19.00 150.00  214
  3  \w    -89.00  17.00   0.50    0.50    --    0.00 -37.00-180.00  212
  4  \w     75.00 149.00   0.50    0.60    --   94.60  45.00   0.00  148
  5  \w      5.00 116.00   0.50    0.60    --   94.60 -61.00-150.00  222
  6  \w      7.00  41.00   0.50    0.60    --   94.60 -30.00-150.00   68
  7  \w     67.00  93.00   0.50    0.60    --   94.60  77.00 -30.00   52
  8  \w     73.00 179.00   0.50    0.60    --   94.60  15.00 150.00  212
  9  \w      5.00 125.00   0.50    0.60    --   94.60 -82.00-150.00  240
 10  \w     12.00 113.00   0.50    0.60    --   94.60 -45.00   0.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1365629000
_diffrn_orient_matrix_UB_12      -0.0153424000
_diffrn_orient_matrix_UB_13      0.0022838000
_diffrn_orient_matrix_UB_21      0.0062181000
_diffrn_orient_matrix_UB_22      -0.1759657000
_diffrn_orient_matrix_UB_23      -0.0202664000
_diffrn_orient_matrix_UB_31      0.0220732000
_diffrn_orient_matrix_UB_32      -0.0446785000
_diffrn_orient_matrix_UB_33      0.0795108000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11330
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.678
_diffrn_reflns_theta_min         3.973
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     608
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0509
_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/[\s^2^(Fo^2^)+(0.1040P)^2^+0.7870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.559
_reflns_Friedel_fraction_full    0.685
_reflns_Friedel_fraction_max     0.627
_reflns_number_gt                5687
_reflns_number_total             5841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01229k2.cif
_cod_data_source_block           20180321-2
_cod_depositor_comments
'Adding full bibliography for 1561776--1561777.cif.'
_cod_database_code               1561777
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H20 N4 P8 S2 B1 Cu1'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B1-H1B
 1.2 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.4A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 1.4A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C24) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(N4) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(Cu1)
\\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(Cl2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C13) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C19) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C9(H9), C7(H7), C19(H19), C13(H13), C10(H10), C25(H25),
 C15(H15), C16(H16), C23(H23), C5(H5), C6(H6), C29(H29), C26(H26), C30(H30),
 C28(H28), C27(H27), C31(H31), C17(H17), C34(H34), C20(H20), C12(H12), C32(H32),
  C11(H11), C21(H21), C22(H22), C33(H33)
;
_shelx_res_checksum              29193
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.588