Electrostatic polarization of nonpolar substrates: a study of interactions between simple cations and Mo-bound N<sub>2</sub>.
Pap, Levente G.; Couldridge, Adam; Arulsamy, Navamoney; Hulley, Elliott; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11004–11017; doi:10.1039/c9dt01606f

data_7700331
_publ_section_title
;
 Electrostatic polarization of nonpolar substrates: a study of
 interactions between simple cations and Mo-bound N<sub>2</sub>.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11004
_journal_page_last               11017
_journal_paper_doi               10.1039/c9dt01606f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C30 H61 Cl3 Mo N O5 P3, Cl, 0.5(C4 H10 O)'
_chemical_formula_sum            'C32 H66 Cl4 Mo N O5.5 P3'
_chemical_formula_weight         883.50
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-23 deposited with the CCDC.    2019-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.310(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6809(12)
_cell_length_b                   11.9759(6)
_cell_length_c                   16.5785(8)
_cell_measurement_reflns_used    8031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.52
_cell_volume                     4354.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64254
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.563
_diffrn_reflns_theta_min         1.733
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       rectangular_prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.209
_platon_squeeze_details
;
Two diethylether solvent molecules present in the unit cell are highly 
disordered.The positional parameters for their atoms are not determiend and
molecules are treated as diffused contribution to the overall scattering
by SQUEEZE/PLATON.
;
_refine_diff_density_max         3.172
_refine_diff_density_min         -2.849
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         8219
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+57.1764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6579
_reflns_number_total             8219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01606f2.cif
_cod_data_source_block           lp39_sqd
_cod_depositor_comments
'Adding full bibliography for 7700330--7700331.cif.'
_cod_original_formula_sum        'C32 H66 Cl4 Mo N O5.50 P3'
_cod_database_code               7700331
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.869
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              46983