#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000493.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000493
loop_
_publ_author_name
'Elding, M.'
'Larsson, A.-K.'
'Svensson, G.'
'Albertsson, J.'
'Eberson, L.'
_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       ω/2θ
_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 = [σ²(F)+0.001F²]⁻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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br .75 .25 .30470(10) .0730(10)
N1 .6858(8) .1187(6) .3007(6) .068(6)
C2 .6034(8) .0936(6) .2516(6) .060(7)
C3 .5939(8) -.0046(6) .2612(6) .068(6)
C4 .5295(8) -.0652(6) .2242(6) .082(7)
C5 .5385(8) -.1545(6) .2431(6) .104(9)
C6 .6086(8) -.1827(6) .2975(6) .102(8)
C7 .6731(8) -.1218(6) .3342(6) .097(8)
C8 .6656(8) -.0327(6) .3145(6) .070(6)
C9 .7268(8) .0459(6) .3415(6) .067(7)
O2 .5586(11) .1430(8) .2116(7) .100(7)
O9 .7932(10) .0495(8) .3882(7) .092(7)
N2 .75 .25 .0486(13) .096(10)
C10 .717(2) .3268(12) .0989(10) .087(7)
C11 .6718(18) .4124(13) .06390(10) .096(7)
C12 .658(2) .4844(17) .1174(12) .122(9)
C13 .605(2) .5629(18) .0875(15) .183(13)
C14 .6597(17) .2234(15) -.0012(12) .106(8)
C15 .558(2) .1930(18) .0357(14) .135(10)
C16A .479(6) .183(4) -.033(3) .12(2)
C16B .470(9) .123(8) -.012(6) .27(5)
C17A .391(8) .126(6) .003(4) .21(4)
C17B .384(7) .185(4) -.016(4) .16(3)
H4 .476 -.045 .186 ?
H5 .491 -.200 .217 ?
H6 .611 -.248 .311 ?
H7 .722 -.142 .374 ?
H101 .789 .346 .129 ?
H102 .656 .301 .136 ?
H111 .594 .397 .039 ?
H112 .728 .436 .023 ?
H121 .736 .503 .139 ?
H122 .607 .459 .161 ?
H131 .595 .613 .129 ?
H132 .526 .545 .066 ?
H133 .655 .589 .044 ?
H141 .643 .280 -.036 ?
H142 .688 .167 -.033 ?
H151 .578 .163 .087 ?
H152 .510 .253 .044 ?
H16A1 .524 .236 -.007 ?
H16A2 .497 .181 -.090 ?
H16B1 .499 .071 -.048 ?
H16B2 .520 .125 .036 ?
H17A1 .314 .100 .021 ?
H17A2 .447 .130 .048 ?
H17A3 .425 .082 -.038 ?
H17B1 .300 .204 -.010 ?
H17B2 .406 .185 -.072 ?
H17B3 .435 .233 .013 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Br Ni^i^ 176.0(6)
N1 C2 O2 125.1(10)
N1 C9 O9 126.7(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br N1 2.105(8)
N1 C2 1.410(14)
N1 C9 1.411(13)
C2 C3 1.476(12)
C2 O2 1.178(16)
C3 C4 1.379(13)
C3 C8 1.387(14)
N2 C10 1.526(13)
N2 C14 1.49(2)
C10 C11 1.532(16)
C11 C12 1.467(17)
C12 C13 1.444(15)
C14 C15 1.49(3)
C4 C5 1.376(12)
C5 C6 1.389(14)
C6 C7 1.381(13)
C7 C8 1.376(12)
C8 C9 1.475(13)
C9 O9 1.191(16)
C15 C16A 1.60(3)
C15 C16B 1.74(3)
C16A C17A 1.51(3)
C16B C17B 1.40(3)
C16A C16B 0.96(3)
C17A C17B 0.94(3)
