#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/94/2009469.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_2009469
loop_
_publ_author_name
'Stomberg, R.'
'Li, S.'
'Lundquist, K.'
_publ_section_title
'[2,3-Bis(3,4-dimethoxyphenyl)-3-oxopropanalato-O,O']difluoroboron(III)'
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              214
_journal_page_last               217
_journal_paper_doi               10.1107/S0108270193007759
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H19 B1 F2 O6'
_chemical_formula_sum            'C19 H19 B F2 O6'
_chemical_formula_weight         392.16
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.23(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.745(4)
_cell_length_b                   19.207(3)
_cell_length_c                   10.981(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    133
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      20.0
_cell_volume                     1843.0(10)
_diffrn_measurement_device       'Rigaku AFC-6R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3580
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       'whisker fragment'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.33
_refine_ls_goodness_of_fit_obs   1.69
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     330
_refine_ls_number_reflns         1894
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(Fₒ) + 0.03(Fₒ)²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1894
_reflns_number_total             3351
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1058.cif
_cod_data_source_block           mu1058_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~) +
0.03(F~o~)^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~o~) + 0.03(F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C19 H19 B1 F2 O6'
_cod_database_code               2009469
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) -.0063(3) .78010(10) .2829(2)
C(2) -.0471(3) .8466(2) .2384(3)
C(3) -.0009(3) .86830(10) .1266(3)
C(4) .0895(3) .8247(2) .0560(2)
C(5) .1286(3) .7592(2) .0996(3)
C(6) .0811(3) .7367(2) .2117(3)
C(7) -.0444(3) .7624(2) .4082(2)
C(8) -.0520(3) .69530(10) .4582(3)
C(9) -.0625(4) .6906(2) .5824(3)
C(10) -.0438(3) .62930(10) .3858(2)
C(11) .0702(4) .58040(10) .4146(3)
C(12) .0771(3) .51900(10) .3499(2)
C(13) -.0301(3) .5054(2) .2540(3)
C(14) -.1415(4) .5541(2) .2255(3)
C(15) -.1485(4) .6161(2) .2919(3)
C(16) -.1043(5) .9822(2) .1529(4)
C(17) .2380(5) .8128(2) -.1218(3)
C(18) .2984(4) .4818(2) .4659(3)
C(19) -.1274(6) .4245(3) .1066(5)
O(1) -.0662(3) .81670(10) .4773(2)
O(2) -.0722(3) .74270(10) .6567(2)
O(3) -.0314(3) .93210(10) .0770(2)
O(4) .1360(3) .85250(10) -.0492(2)
O(5) .1845(2) .46820(10) .3710(2)
O(6) -.0124(3) .44290(10) .1967(2)
F(1) .0066(3) .85610(10) .6680(2)
F(2) -.2371(3) .83360(10) .6289(2)
B(1) -.0925(5) .8138(2) .6105(3)
H(C2) -.105(3) .8750(10) .288(2)
H(C5) .198(3) .7300(10) .054(2)
H(C6) .110(3) .690(2) .242(2)
H(C9) -.064(4) .643(2) .623(3)
H(C11) .149(3) .5920(10) .481(3)
H(C14) -.216(4) .544(2) .162(3)
H(C15) -.232(4) .649(2) .272(3)
H1(C16) -.042(4) .989(2) .231(3)
H2(C16) -.106(4) 1.024(2) .105(3)
H3(C16) -.203(4) .966(2) .172(3)
H1(C17) .187(3) .767(2) -.151(3)
H2(C17) .257(4) .844(2) -.196(3)
H3(C17) .333(4) .799(2) -.071(3)
H1(C18) .366(4) .439(2) .466(3)
H2(C18) .364(4) .523(2) .447(3)
H3(C18) .248(4) .489(2) .547(3)
H1(C19) -.233(5) .425(2) .134(3)
H2(C19) -.126(4) .458(2) .038(3)
H3(C19) -.091(5) .379(2) .072(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(7) 118.2(3) yes
C(6) C(1) C(7) 122.4(3) yes
C(2) C(3) O(3) 124.8(3) yes
C(4) C(3) O(3) 114.9(2) yes
C(3) C(4) O(4) 115.5(3) yes
C(5) C(4) O(4) 125.3(3) yes
C(1) C(7) C(8) 126.6(3) yes
C(1) C(7) O(1) 113.6(2) yes
C(8) C(7) O(1) 119.7(2) yes
C(7) C(8) C(9) 117.0(3) yes
C(7) C(8) C(10) 124.3(2) yes
C(9) C(8) C(10) 118.6(3) yes
C(8) C(9) O(2) 125.7(3) yes
C(8) C(10) C(11) 119.8(3) yes
C(8) C(10) C(15) 120.7(3) yes
C(11) C(12) O(5) 124.5(3) yes
C(13) C(12) O(5) 115.3(3) yes
C(12) C(13) O(6) 115.1(3) yes
C(14) C(13) O(6) 125.7(3) yes
C(7) O(1) B(1) 124.8(2) yes
C(9) O(2) B(1) 120.7(3) yes
C(3) O(3) C(16) 117.0(2) yes
C(4) O(4) C(17) 118.5(3) yes
C(12) O(5) C(18) 116.5(2) yes
C(13) O(6) C(19) 116.5(3) yes
O(1) B(1) O(2) 110.7(3) yes
O(1) B(1) F(1) 108.7(3) yes
O(1) B(1) F(2) 108.6(3) yes
O(2) B(1) F(1) 109.7(3) yes
O(2) B(1) F(2) 108.3(3) yes
F(1) B(1) F(2) 110.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(7) 1.468(4) yes
C(3) O(3) 1.364(3) yes
C(4) O(4) 1.350(3) yes
C(7) C(8) 1.404(4) yes
C(7) O(1) 1.309(3) yes
C(8) C(9) 1.373(4) yes
C(8) C(10) 1.498(4) yes
C(9) O(2) 1.296(4) yes
C(12) O(5) 1.368(3) yes
C(13) O(6) 1.368(3) yes
C(16) O(3) 1.439(4) yes
C(17) O(4) 1.439(4) yes
C(18) O(5) 1.437(4) yes
C(19) O(6) 1.427(5) yes
B(1) O(1) 1.490(4) yes
B(1) O(2) 1.466(4) yes
B(1) F(1) 1.330(4) yes
B(1) F(2) 1.343(4) yes
C(1) C(2) 1.408(4) no
C(1) C(6) 1.392(4) no
C(2) C(3) 1.372(4) no
C(3) C(4) 1.406(4) no
C(4) C(5) 1.384(4) no
C(5) C(6) 1.384(4) no
C(10) C(11) 1.398(4) no
C(2) H(C2) .94(3) no
C(5) H(C5) .98(3) no
C(6) H(C6) .99(3) no
C(9) H(C9) 1.02(3) no
C(11) H(C11) 1.01(3) no
C(14) H(C14) .96(3) no
C(15) H(C15) .98(3) no
C(16) H1(C16) 1.01(3) no
C(16) H2(C16) .96(3) no
C(16) H3(C16) .95(4) no
C(10) C(15) 1.376(4) no
C(11) C(12) 1.379(4) no
C(12) C(13) 1.406(4) no
C(13) C(14) 1.378(4) no
C(14) C(15) 1.398(4) no
C(17) H1(C17) 1.03(3) no
C(17) H2(C17) 1.03(4) no
C(17) H3(C17) 1.02(3) no
C(18) H1(C18) 1.01(3) no
C(18) H2(C18) 1.00(4) no
C(18) H3(C18) 1.01(3) no
C(19) H1(C19) .99(4) no
C(19) H2(C19) .99(4) no
C(19) H3(C19) 1.01(4) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(1) C(7) C(8) C(9) 168.6(3) yes
C(1) C(7) C(8) C(10) -9.2(5) yes
C(1) C(7) O(1) B(1) -174.3(3) yes
C(2) C(1) C(7) C(8) 161.6(3) yes
C(2) C(1) C(7) O(1) -21.4(4) yes
C(2) C(3) O(3) C(16) 6.4(5) yes
C(5) C(4) O(4) C(17) -1.8(4) yes
C(7) C(8) C(9) O(2) 2.9(5) yes
C(7) C(8) C(9) H(C9) -177(2) yes
C(7) C(8) C(10) C(11) 122.3(3) yes
C(7) O(1) B(1) O(2) 6.9(4) yes
C(8) C(7) O(1) B(1) 2.9(4) yes
C(8) C(9) O(2) B(1) 7.9(6) yes
C(9) C(8) C(7) O(1) -8.3(4) yes
C(9) C(8) C(10) C(11) -55.5(4) yes
C(9) O(2) B(1) O(1) -12.1(5) yes
C(10) C(8) C(7) O(1) 174.0(3) yes
C(10) C(8) C(9) O(2) -179.2(3) yes
C(11) C(12) O(5) C(18) -1.4(4) yes
C(14) C(13) O(6) C(19) -5.5(5) yes
