Fluorenyl-tethered N-heterocyclic carbene (NHC): an exclusive C-donor ligand for heteroleptic calcium and strontium chemistry.
Mondal, Sumana; Sarkar, Subham; Mandal, Chhotan; Mallick, Dibyendu; Mukherjee, Debabrata; Chemical communications (Cambridge, England) 60 (2024) 4553–4556; doi:10.1039/d4cc00397g

data_7132866
_publ_section_title
;
 Fluorenyl-tethered N-heterocyclic carbene (NHC): an exclusive C-donor
 ligand for heteroleptic calcium and strontium chemistry.
;
_journal_issue                   34
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4553
_journal_page_last               4556
_journal_paper_doi               10.1039/d4cc00397g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C40 H57 N3 O Si2 Sr'
_chemical_formula_sum            'C40 H57 N3 O Si2 Sr'
_chemical_formula_weight         739.68
_chemical_name_systematic        SM-465
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-03-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.9542(3)
_cell_length_b                   9.94500(10)
_cell_length_c                   37.2321(4)
_cell_measurement_reflns_used    7203
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      66.599
_cell_measurement_theta_min      4.006
_cell_volume                     8172.69(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7203
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.006
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0568
_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^)+(0.1114P)^2^+54.3590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6833
_reflns_number_total             7203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00397g2.cif
_cod_data_source_block           sm-465_auto_tw
_cod_depositor_comments
'Adding full bibliography for 7132864--7132867.cif.'
_cod_database_code               7132866
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8332(14)
 0.1668(14)
2. 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
3. Rigid body (RIGU) restrains
 C27, C26
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C26, C25, C27
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
4.a Ternary CH refined with riding coordinates:
 C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C37(H37A,H37B), C40(H40A,H40B), C39(H39A,H39B),
 C38(H38A,H38B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C2(H2), C15(H15), C11(H11), C23(H23), C18(H18), C13(H13), C3(H3),
 C12(H12), C17(H17), C16(H16), C22(H22), C21(H21)
4.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              50925
_shelx_hkl_checksum              1339
_olex2_submission_special_instructions 'No special instructions were received'