A rare terminal dinitrogen complex of chromium.
Mock, Michael T.; Chen, Shentan; Rousseau, Roger; O'Hagan, Molly J; Dougherty, William G.; Kassel, W. Scott; DuBois, Daniel L.; Bullock, R. Morris; Chemical communications (Cambridge, England) 47 (2011) 12212–12214; doi:10.1039/c1cc15430c

data_7112674
_publ_section_title
;
 A rare terminal dinitrogen complex of chromium.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12212
_journal_page_last               12214
_journal_paper_doi               10.1039/c1cc15430c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C32 H35 Cl3 Cr N3 P2'
_chemical_formula_weight         681.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.137(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.801(3)
_cell_length_b                   19.066(5)
_cell_length_c                   15.474(4)
_cell_measurement_reflns_used    5497
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.95
_cell_volume                     3225.0(15)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1499
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.43
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.8678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.20
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_refine_diff_density_max         0.621
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         12404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                5526
_reflns_number_total             12404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15430c.txt
_cod_data_source_block           pnl078
_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/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3224.8(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7112674