Structure of a `hypervalent' linear bis(phthalimidato)bromate(I) complex
Elding, M.; Larsson, A.-K.; Svensson, G.; Albertsson, J.; Eberson, L.; Acta Crystallographica Section C 48 (1992) 2078–2080; doi:10.1107/S0108270192006164

data_2000493
_publ_section_title
;
 Structure of a `hypervalent' linear bis(phthalimidato)bromate(I)
 complex
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2078
_journal_page_last               2080
_journal_paper_doi               10.1107/S0108270192006164
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C16 H36 N1 1+, C16 H8 Br1 N2 O4 1-'
_chemical_formula_sum            'C32 H44 Br N3 O4'
_chemical_formula_weight         614.60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.288(14)
_cell_length_b                   14.863(11)
_cell_length_c                   18.479(16)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      7.3
_cell_volume                     3375(5)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3813
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        linear_decay_by_45
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_meas      1.20
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.24
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     89
_refine_ls_number_reflns         517
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.60
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F)+0.001F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          517
_reflns_number_total             1575
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1007.cif
_cod_data_source_block           mu1007a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.001F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.001F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C32 H44 Br1 N3 O4'
_cod_database_code               2000493