Thermodynamics of N-H bond formation in bis(phosphine) molybdenum(ii) diazenides and the influence of the trans ligand.
Bezdek, Máté J; Chirik, Paul J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15922–15930; doi:10.1039/c6dt01932c

data_7039747
_publ_section_title
;
 Thermodynamics of N-H bond formation in bis(phosphine) molybdenum(ii)
 diazenides and the influence of the trans ligand.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15922
_journal_page_last               15930
_journal_paper_doi               10.1039/c6dt01932c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C61 H62 I Mo N2 P4'
_chemical_formula_weight         1169.84
_chemical_name_systematic        '[(dppe)Mo(NNCy)(I)]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_update_record
;
2016-05-15 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            14695
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.746495
_exptl_absorpt_correction_T_min  0.658413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2388
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_refine_diff_density_max         3.852
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_refine_ls_R_factor_all          0.0549
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_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^)+(0.0283P)^2^+6.2585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12156
_reflns_number_total             14695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01932c2.cif
_cod_data_source_block           MB3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039747--7039749.cif.
;
_cod_database_code               7039747
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.898
_shelxl_version_number           2014-3
_shelx_res_checksum              55682