Dinitrogen activation, partial reduction, and formation of coordinated imide promoted by a chromium diiminepyridine complex.
Vidyaratne, Indu; Scott, Jennifer; Gambarotta, Sandro; Budzelaar, Peter H. M.; Inorganic chemistry 46 (2007) 7040–7049; doi:10.1021/ic700810f

data_4339934
_publ_section_title
;
 Dinitrogen activation, partial reduction, and formation of coordinated
 imide promoted by a chromium diiminepyridine complex.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7040
_journal_page_last               7049
_journal_paper_doi               10.1021/ic700810f
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C74 H102 Cr2 N8 Na2 O2'
_chemical_formula_weight         1285.62
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 103.198(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_c                   21.219(3)
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_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.9287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            brownish_red
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
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_refine_diff_density_max         0.461
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     793
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+13.0959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                6264
_reflns_number_total             8447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700810f-file002.cif
_cod_data_source_block           sg3315
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6958.6(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4339934