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_7700330
_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
'C57 H69 Ca Cl2 F6 Mo N O11 P4 S2, C7 H7, 0.5(C7 H8)'
_chemical_formula_sum            'C67.5 H80.5 Ca Cl2 F6 Mo N O11 P4 S2'
_chemical_formula_weight         1590.74
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-23 deposited with the CCDC.    2019-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   9.9862(2)
_cell_length_c                   44.8955(10)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.73
_cell_volume                     14396.8(6)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0462
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         28.699
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_exptl_absorpt_coefficient_mu    0.548
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_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0845
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_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^)+(0.0223P)^2^+157.7496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                16589
_reflns_number_total             18605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01606f2.cif
_cod_data_source_block           lp11a
_cod_depositor_comments
'Adding full bibliography for 7700330--7700331.cif.'
_cod_original_formula_sum        'C67.50 H80.50 Ca Cl2 F6 Mo N O11 P4 S2'
_cod_database_code               7700330
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.862
_shelx_res_checksum              86383