Two atropisomers of tricarbonyl[η^6^-7-chloro-3-(3-chloro-2-methylphenyl)-2,4,8-trimethyl-1,2,3,4-tetrahydro-2,4-dibora-1,3-diazanaphthalene]chromium(0)
Abouhamza, Bahija; Ait Ali, Mustapha; Allaoud, Smaïl; Blacque, Olivier; Frange, Bernard; Karim, Abdallah; Acta Crystallographica Section C 57 (2001) 796–798; doi:10.1107/S0108270101006187

data_2012078
_publ_section_title
;Two atropisomers of
 tricarbonyl[\h^6^-7-chloro-3-(3-chloro-2-methylphenyl)-2,4,8-trimethyl-1,2,3,4-tetrahydro-2,4-dibora-1,3-diazanaphthalene]chromium(0)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              796
_journal_page_last               798
_journal_paper_doi               10.1107/S0108270101006187
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cr(C16 H18 B2 Cl2 N2 )(CO)3 ]'
_chemical_formula_moiety         'C19 H18 B2 Cl2 Cr N2 O3'
_chemical_formula_sum            'C19 H18 B2 Cl2 Cr N2 O3'
_chemical_formula_weight         466.87
_chemical_name_common            'compound 1'
_chemical_name_systematic
; \h^6^-benzo-{2,4-Dimethyl-3-phenyl-[2'-methyl-3'-chloro]-7-chloro-
8-methyl-2,4-dibora-1,3-diazaronaphthalene}chromium Tricarbonyl
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.537(2)
_cell_angle_beta                 88.7170(10)
_cell_angle_gamma                73.409(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7500(10)
_cell_length_b                   10.8390(10)
_cell_length_c                   14.8580(10)
_cell_measurement_reflns_used    12140
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      .998
_cell_volume                     1027.28(19)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
' DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1000
_diffrn_reflns_av_sigmaI/netI    .5617
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12140
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    .840
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .07
_refine_diff_density_max         .260
_refine_diff_density_min         -.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .816
_refine_ls_R_factor_all          .0416
_refine_ls_R_factor_gt           .0311
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0763
_reflns_number_gt                1834
_reflns_number_total             4611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1625.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        1027.30(10)
_cod_database_code               2012078