[1,4,7-Tris(3-<i>tert</i>-butyl-5-methyl-2-hydroxybenzyl)-1,4,7-triazacyclononanato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>,<i>O</i>',<i>O</i>'']chromium(III)
Martin, Lisandra L.; Taylor, Max R.; Bei Wu; Acta Crystallographica Section C 55 (1999) 41–43; doi:10.1107/S0108270198010956

data_2008115
_publ_section_title
'[1,4,7-Tris(3-<i>tert</i>-butyl-5-methyl-2-hydroxybenzyl)-1,4,7-triazacyclononanato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>,<i>O</i>',<i>O</i>'']chromium(III)'
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              41
_journal_page_last               43
_journal_paper_doi               10.1107/S0108270198010956
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cr (C42 H60 N3 O3)]'
_chemical_formula_sum            'C42 H60 Cr N3 O3'
_chemical_formula_weight         706.95
_chemical_name_systematic
;
(1,4,7-Tris(3-tert-butyl-5-methyl-2-hydroxybenzyl)-1,4,
7-triazacyclononanato-N,N',N'',O,O',O'')chromium(III)
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   14.9360(10)
_cell_length_b                   14.9360(10)
_cell_length_c                   9.9130(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.78
_cell_measurement_theta_min      15.46
_cell_volume                     1915.2(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software'
_computing_data_reduction
'XTAL DIFDAT ADDREF ABSORB SORTRF  (Hall et al., 1995)'
_computing_molecular_graphics    XTAL
_computing_publication_material  'XTAL BONDLA CIFIO'
_computing_structure_refinement  'XTAL CRYLSQ'
_computing_structure_solution    XTAL
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_av_sigmaI/netI    .066
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5888
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.34
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Davenport et al., 1995)'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         .389
_refine_diff_density_min         -.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.237
_refine_ls_goodness_of_fit_obs   1.247
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .074
_refine_ls_R_factor_obs          .062
_refine_ls_shift/esd_max         0.0003
_refine_ls_shift/esd_mean        0.00001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .095
_refine_ls_wR_factor_obs         .091
_reflns_number_gt                2547
_reflns_number_total             2785
_reflns_threshold_expression     'F^2^ > 0'
_cod_data_source_file            sk1214.cif
_cod_data_source_block           mrt16
_cod_original_sg_symbol_Hall     -P_3
_cod_original_sg_symbol_H-M      P_-3
_cod_original_formula_sum        'C42 H60 N3 O3 Cr1'
_cod_database_code               2008115