Bond distances are not always what they appear to be: discovery and un-discovery of the longest Cr(v)N triple bond
Song, Yu-Fei; Berry, John F.; Weyhermüller, Thomas; Bill, Eckhard; Dalton Transactions  (2008) 1864–1871; doi:10.1039/b717618j

data_7003626
_publ_section_title
;
 Bond distances are not always what they appear to be: discovery and
 un-discovery of the longest Cr(v)&#xE002;N triple bond
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1864
_journal_page_last               1871
_journal_paper_doi               10.1039/b717618j
_journal_year                    2008
_chemical_formula_sum            'C18 H31.27 Cr N3.72 O8.27'
_chemical_formula_weight         484.29
_chemical_name_common            'L3Cr(OH)0.3(N)0.7, 3(H2O)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.8409(10)
_cell_length_b                   6.7077(2)
_cell_length_c                   18.7774(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4230.0(3)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38270
_diffrn_reflns_theta_full        31.07
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            grey-violet
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6773
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+20.5016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                5182
_reflns_number_total             6773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717618j.txt
_cod_data_source_block           Cpd9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4230.0(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7003626