(‒)~D~-Aquabromo{3,3'-[(1<i>R</i>,2<i>R</i>)-1,2-bis(2,4,6-trimethylphenyl)ethane-1,2-diylbis(nitrilomethylidyne)]bis(pentane-2,4-dionato)-<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>'}cobalt(III) tetrahydrofuran solvate
Ohba, Shigeru; Nagata, Takushi; Yamada, Tohru; Acta Crystallographica Section E 57 (2001) m124–m126; doi:10.1107/S1600536801003592

data_2200189
_publ_section_title
;(--)~D~-Aquabromo{3,3'-[(1<i>R</i>,2<i>R</i>)-1,2-bis(2,4,6-trimethylphenyl)ethane-1,2-diylbis(nitrilomethylidyne)]bis(pentane-2,4-dionato)-<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>'}cobalt(III)
 tetrahydrofuran solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m124
_journal_page_last               m126
_journal_paper_doi               10.1107/S1600536801003592
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co Br (C32 H38 N2 O4) (H2 O)], C4 H8 O'
_chemical_formula_moiety         'C32 H40 Br Co N2 O5, C4 H8 O'
_chemical_formula_structural     '[Co Br (C32 H38 N2 O4) (H2 O)], C4 H8 O'
_chemical_formula_sum            'C36 H48 Br Co N2 O6'
_chemical_formula_weight         743.62
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.667(2)
_cell_length_b                   15.046(2)
_cell_length_c                   17.764(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     3593.8(8)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976)
;
_computing_publication_material  TEXSAN
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .046
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12278
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  .854
_exptl_absorpt_correction_T_min  .619
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         .70
_refine_diff_density_min         -.60
_refine_ls_abs_structure_details 'Flack (1983), 3169 Friedel pairs'
_refine_ls_abs_structure_Flack   .04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     749
_refine_ls_number_reflns         11744
_refine_ls_R_factor_gt           .0638
_refine_ls_shift/su_max          .020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0754P)^2^+8.5404P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1859
_reflns_number_gt                6371
_reflns_number_total             11744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6052.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200189
_cod_database_fobs_code          2200189