[2 ×2] metallo-supramolecular grids based on 4,6-bis((1<i>H</i>-1,2,3-triazol-4-yl)-pyridin-2-yl)-2-phenylpyrimidine ligands: from discrete [2 ×2] grid structures to star-shaped supramolecular polymeric architectures.
Xu, Xiaowen; Seiffert, Anne K.; Lenaerts, Ruben; Ryskulova, Kanykei; Jana, Somdeb; Van Hecke, Kristof; Jerca, Valentin Victor; Hoogenboom, Richard; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8746–8751; doi:10.1039/d1dt01373d

data_7707510
_publ_section_title
;
 [2 \\times 2] metallo-supramolecular grids based on
 4,6-bis((1<i>H</i>-1,2,3-triazol-4-yl)-pyridin-2-yl)-2-phenylpyrimidine
 ligands: from discrete [2 \\times 2] grid structures to star-shaped
 supramolecular polymeric architectures.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8746
_journal_page_last               8751
_journal_paper_doi               10.1039/d1dt01373d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C42 H54 N4 Si2'
_chemical_formula_sum            'C42 H54 N4 Si2'
_chemical_formula_weight         671.07
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-05
_audit_creation_method
;
Olex2 1.2
(compiled Nov 22 2016 11:51:51 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2019-08-02 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6934(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6814(2)
_cell_length_b                   18.1633(2)
_cell_length_c                   12.39478(16)
_cell_measurement_reflns_used    18297
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.1200
_cell_measurement_theta_min      3.4510
_cell_volume                     3960.98(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9790
_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    -82.00  21.00   1.00    1.00    --  -41.80  98.00   6.00  103
  2  \w      0.00  82.00   1.00    1.00    --   41.80 -98.00-101.00   82
  3  \w     28.00  93.00   1.00    5.00    --  109.13 -98.00-101.00   65
  4  \w    100.00 178.00   1.00    5.00    --  109.13  98.00   6.00   78
  5  \w    -96.00  -2.00   1.00    1.00    --  -41.80 125.00 150.00   94
  6  \w   -116.00 -17.00   1.00    1.00    --  -41.80 -38.00  60.00   99
  7  \w     81.00 178.00   1.00    5.00    --  109.13  30.00 -60.00   97
  8  \w     81.00 178.00   1.00    5.00    --  109.13  30.00  30.00   97
  9  \w     37.00 138.00   1.00    5.00    --  109.13 -61.00 -90.00  101
 10  \w     26.00 109.00   1.00    5.00    --  109.13 -94.00 120.00   83
 11  \w     83.00 178.00   1.00    5.00    --  109.13  45.00  90.00   95
 12  \w   -114.00 -14.00   1.00    1.00    --  -41.80 -57.00 150.00  100
 13  \w   -118.00  -9.00   1.00    1.00    --  -41.80 -77.00 -90.00  109
 14  \w   -114.00 -14.00   1.00    1.00    --  -41.80 -57.00   0.00  100
 15  \w     80.00 178.00   1.00    5.00    --  109.13  61.00 -30.00   98
 16  \w     83.00 178.00   1.00    5.00    --  109.13  45.00 150.00   95
 17  \w     81.00 178.00   1.00    5.00    --  109.13  30.00-150.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0643536000
_diffrn_orient_matrix_UB_12      0.0575015000
_diffrn_orient_matrix_UB_13      0.0062870000
_diffrn_orient_matrix_UB_21      0.0536280000
_diffrn_orient_matrix_UB_22      -0.0549592000
_diffrn_orient_matrix_UB_23      0.0638381000
_diffrn_orient_matrix_UB_31      0.0255818000
_diffrn_orient_matrix_UB_32      -0.0293306000
_diffrn_orient_matrix_UB_33      -0.1071999000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37060
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.241
_diffrn_reflns_theta_min         3.497
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0560
_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^)+(0.1145P)^2^+0.8185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7199
_reflns_number_total             8026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01373d2.cif
_cod_data_source_block           rh070b
_cod_depositor_comments          'Adding full bibliography for 7707510.cif.'
_cod_database_code               7707510
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C42 H54 N4 Si2'
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C24(H24), C34(H34), C37(H37), C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C)
;
_shelx_res_checksum              7210
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.680
_oxdiff_exptl_absorpt_empirical_full_min 0.766