Synthesis and reactivity of an N-triphos Mo(0) dinitrogen complex.
Apps, Samantha L.; White, Andrew J. P.; Miller, Philip W.; Long, Nicholas J.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11386–11396; doi:10.1039/c8dt02471e

data_7047090
_publ_section_title
;
 Synthesis and reactivity of an N-triphos Mo(0) dinitrogen complex.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11386
_journal_page_last               11396
_journal_paper_doi               10.1039/c8dt02471e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C64 H60 Mo N P5, 0.3(C6 H14), 0.2(C4 H8 O)'
_chemical_formula_sum            'C66.6 H65.8 Mo N O0.2 P5'
_chemical_formula_weight         1134.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-02-20 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   25.8766(3)
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_cell_measurement_theta_min      4.5450
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_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
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_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.962
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_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_max         73.910
_diffrn_reflns_theta_min         3.416
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       needles
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_exptl_crystal_size_max          0.57
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_exptl_crystal_size_min          0.02
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0550
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+5.6010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8652
_reflns_number_total             11040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02471e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7047089--7047092.cif.'
_cod_original_formula_sum        'C66.60 H65.80 Mo N O0.20 P5'
_cod_database_code               7047090
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              13076
_shelx_fab_checksum              38067