The coordination chemistry of the neutral tris-2-pyridyl silicon ligand [PhSi(6-Me-2-py)<sub>3</sub>].
Plajer, Alex J.; Colebatch, Annie L.; Enders, Markus; García-Romero, Álvaro; Bond, Andrew D.; García-Rodríguez, Raúl; Wright, Dominic S.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7036–7043; doi:10.1039/c8dt01332b

data_7046182
_publ_section_title
;
 The coordination chemistry of the neutral tris-2-pyridyl silicon ligand
 [PhSi(6-Me-2-py)<sub>3</sub>].
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7036
_journal_page_last               7043
_journal_paper_doi               10.1039/c8dt01332b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C27 H23 Mo N3 O3 Si, C H2 Cl2'
_chemical_formula_sum            'C28 H25 Cl2 Mo N3 O3 Si'
_chemical_formula_weight         646.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                71.7720(10)
_cell_angle_beta                 87.4660(10)
_cell_angle_gamma                77.4700(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3558(3)
_cell_length_b                   10.5909(3)
_cell_length_c                   13.4578(4)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.68
_cell_measurement_theta_min      4.38
_cell_volume                     1368.11(7)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13234
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.658
_diffrn_reflns_theta_max         66.658
_diffrn_reflns_theta_min         4.375
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    6.434
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0357P)^2^+1.6845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4384
_reflns_number_total             4787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01332b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7046180--7046185.cif.'
_cod_database_code               7046182
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP_55
_cambridge_data_id               DW_B1_0236
_shelx_estimated_absorpt_t_min   0.266
_shelx_estimated_absorpt_t_max   0.445
_shelx_res_checksum              42334