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_1561776
_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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-21 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.951(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4427(2)
_cell_length_b                   38.5575(6)
_cell_length_c                   9.5037(2)
_cell_measurement_reflns_used    9159
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      73.4750
_cell_measurement_theta_min      5.8010
_cell_volume                     3447.26(12)
_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_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.912
_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    -48.00 -22.00   0.50    2.00    --    0.00 -19.00 120.00   52
  2  \w    -89.00 -21.00   0.50    2.00    --    0.00 -19.00 -90.00  136
  3  \w     31.00  88.00   0.50    2.00    --    0.00  57.00 150.00  114
  4  \w     78.00 184.00   0.50    8.00    --   94.60  30.00 -30.00  212
  5  \w      6.00  71.00   0.50    8.00    --   94.60 -45.00  30.00  130
  6  \w     65.00 153.00   0.50    8.00    --   94.60  77.00  90.00  176
  7  \w     10.00  76.00   0.50    8.00    --   94.60 -45.00  60.00  132
  8  \w    104.00 175.00   0.50    8.00    --   94.60  30.00  60.00  142
;
_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      0.1487556000
_diffrn_orient_matrix_UB_12      0.0034439000
_diffrn_orient_matrix_UB_13      0.0790978000
_diffrn_orient_matrix_UB_21      -0.0487729000
_diffrn_orient_matrix_UB_22      -0.0222701000
_diffrn_orient_matrix_UB_23      0.1215485000
_diffrn_orient_matrix_UB_31      0.0484209000
_diffrn_orient_matrix_UB_32      -0.0329971000
_diffrn_orient_matrix_UB_33      -0.0735069000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13817
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.653
_diffrn_reflns_theta_min         4.587
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53870
_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    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0727
_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/[\s^2^(Fo^2^)+(0.1365P)^2^+8.1195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5811
_reflns_number_total             6349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01229k2.cif
_cod_data_source_block           20180321-5
_cod_depositor_comments
'Adding full bibliography for 1561776--1561777.cif.'
_cod_database_code               1561776
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H20 N4 P4 B1 Cu1'
_reflns_odcompleteness_completeness 94.91
_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 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
4.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C1(H1), C16(H16), C12(H12), C34(H34), C28(H28), C10(H10),
 C14(H14), C31(H31), C13(H13), C29(H29), C15(H15), C7(H7), C8(H8), C18(H18),
 C32(H32), C9(H9), C22(H22), C33(H33), C30(H30), C27(H27), C21(H21), C20(H20),
 C19(H19), C24(H24), C26(H26), C25(H25)
;
_shelx_res_checksum              35066
_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 2.147
_oxdiff_exptl_absorpt_empirical_full_min 0.227