Manipulation of 1D and 2D self-assembly <i>via</i> geometry modulation of adamantane isocyanide Pt(II) complexes.
Yang, Fang; Li, Heyang; Li, Huijie; He, Xiaoming; Chemical communications (Cambridge, England) 60 (2024) 8605–8608; doi:10.1039/d4cc02400a

data_7133331
_publ_section_title
;
 Manipulation of 1D and 2D self-assembly <i>via</i> geometry modulation of
 adamantane isocyanide Pt(II) complexes.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8605
_journal_page_last               8608
_journal_paper_doi               10.1039/d4cc02400a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C19 H23 N'
_chemical_formula_sum            'C19 H23 N'
_chemical_formula_weight         265.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-17 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2368(3)
_cell_length_b                   7.0029(2)
_cell_length_c                   19.2578(5)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      68.096
_cell_measurement_theta_min      4.556
_cell_volume                     1515.40(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19743
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.090
_diffrn_reflns_theta_min         4.556
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1337 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.8683.
The \l/2 correction factor is Not present.
;
_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    1.163
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1496
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.4021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1378
_reflns_number_total             1496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02400a2.cif
_cod_data_source_block           s
_cod_depositor_comments
'Adding full bibliography for 7133331--7133332.cif.'
_cod_database_code               7133331
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.864
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C002 \\sim N001 \\sim C00A \\sim C008 \\sim C006 \\sim C007 \\sim C005 \\sim
C00C \\sim C004 \\sim C00D \\sim C003 \\sim C009 \\sim C00B \\sim C00E \\sim
C00G \\sim C00F \\sim C00H: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Others
 Fixed Sof: H00A(0.5) H00B(0.5) H00F(0.5) H00E(0.5) H00G(0.5) H00H(0.5)
 H00J(0.5) H00I(0.5)
4.a Ternary CH refined with riding coordinates:
 C00E(H00K), C00G(H00N)
4.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00B(H00C,H00D), C00F(H00M,H00L), C00H(H00O,H00P)
4.c Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005)
4.d Idealised Me refined as rotating group:
 C00C(H00F,H00E,H00G), C00D(H00H,H00J,H00I)
;
_shelx_res_checksum              35532
_shelx_hkl_checksum              5777
_olex2_submission_special_instructions 'No special instructions were received'