#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003782.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003782
_publ_section_title
;
4-Substituted 1-Methyl-1H-2,3-benzodiazepine Compounds
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1621
_journal_page_last               1627
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H22 N2 O'
_chemical_formula_sum            'C16 H22 N2 O'
_chemical_formula_weight         258.36
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.929(8)
_cell_angle_beta                 101.797(6)
_cell_angle_gamma                100.792(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7357(9)
_cell_length_b                   9.4583(10)
_cell_length_c                   11.0128(13)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     745.48(15)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method
;
\w-2\q scans with \w width (0.99 + 0.35tan\q)^o^
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0036
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2054
_diffrn_reflns_theta_max         22.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Tabular
_exptl_crystal_size_max          1.23
_exptl_crystal_size_mid          1.04
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.105
_refine_ls_extinction_coef       0.120(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1942
_refine_ls_R_factor_obs          0.0336
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[s^2^(Fo^2^) + (0.0466P)^2^ + 0.1211P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0991
_refine_ls_wR_factor_obs         0.0925
_reflns_number_observed          1777
_reflns_number_total             1950
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2003782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
C1 0.0454(8) 0.0171(7) 0.0184(6) 0.0691(10) 0.0183(7) 0.0448(8)
C1m 0.0651(10) 0.0195(9) 0.0211(7) 0.0875(12) 0.0193(8) 0.0464(9)
N2 0.0566(8) 0.0251(6) 0.0247(6) 0.0712(8) 0.0185(6) 0.0499(7)
N3 0.0552(7) 0.0255(6) 0.0220(6) 0.0676(8) 0.0185(6) 0.0496(7)
C4 0.0479(8) 0.0215(7) 0.0153(6) 0.0628(9) 0.0137(6) 0.0384(7)
C41 0.0596(9) 0.0262(7) 0.0184(7) 0.0630(9) 0.0152(7) 0.0372(7)
O41 0.0703(7) 0.0212(6) 0.0184(5) 0.0776(7) 0.0140(5) 0.0353(5)
C42 0.0920(13) 0.0176(10) 0.0033(9) 0.0911(13) 0.0173(8) 0.0434(9)
C43 0.0605(9) 0.0186(7) 0.0162(7) 0.0598(9) 0.0169(7) 0.0421(8)
C44 0.0604(10) 0.0218(8) 0.0154(8) 0.0764(11) 0.0273(9) 0.0698(11)
C45 0.0872(12) 0.0127(9) 0.0164(8) 0.0707(11) 0.0113(8) 0.0443(9)
C46 0.0751(11) 0.0196(8) 0.0218(8) 0.0685(10) 0.0250(8) 0.0578(10)
C5 0.0521(8) 0.0215(7) 0.0200(6) 0.0661(10) 0.0141(7) 0.0435(8)
C5a 0.0465(8) 0.0205(7) 0.0150(7) 0.0607(9) 0.0152(7) 0.0525(8)
C6 0.0709(11) 0.0263(8) 0.0222(8) 0.0648(11) 0.0118(8) 0.0681(10)
C7 0.0731(12) 0.0212(9) 0.0192(10) 0.0592(10) 0.0166(10) 0.0978(15)
C8 0.0639(11) 0.0132(9) 0.0184(10) 0.0715(12) 0.0365(11) 0.0935(14)
C9 0.0513(9) 0.0155(8) 0.0167(8) 0.0784(12) 0.0309(9) 0.0655(10)
C9a 0.0393(8) 0.0176(7) 0.0141(6) 0.0654(9) 0.0210(7) 0.0519(9)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 1 0.2840(2) 0.5722(2) 0.43458(13) 0.0511(4)
H1 1 0.4060(2) 0.6170(2) 0.42895(13) 0.061
C1m 1 0.2833(2) 0.6031(2) 0.57589(14) 0.0650(5)
H1MA 1 0.3198(2) 0.7090(2) 0.61536(14) 0.098
H1MB 1 0.3666(2) 0.5555(2) 0.61882(14) 0.098
H1MC 1 0.1629(2) 0.5643(2) 0.58281(14) 0.098
N2 1 0.1523(2) 0.64690(14) 0.37097(12) 0.0559(4)
N3 1 0.1771(2) 0.68256(14) 0.27155(11) 0.0543(4)
C4 1 0.3074(2) 0.6394(2) 0.20650(12) 0.0480(4)
C41 1 0.3852(2) 0.7549(2) 0.14410(12) 0.0505(4)
H41 1 0.3016(2) 0.8203(2) 0.13571(12) 0.061
O41 1 0.39882(14) 0.68759(12) 0.01798(9) 0.0601(3)
C42 1 0.2287(3) 0.6396(2) -0.0758(2) 0.0785(6)
H42A 1 0.2463(3) 0.5955(2) -0.1584(2) 0.118
H42B 1 0.1777(3) 0.7239(2) -0.0803(2) 0.118
H42C 1 0.1472(3) 0.5670(2) -0.0522(2) 0.118
C43 1 0.5749(2) 0.8544(2) 0.22186(13) 0.0526(4)
C44 1 0.7176(2) 0.7631(2) 0.2267(2) 0.0671(5)
H44A 1 0.6849(2) 0.6853(2) 0.2668(2) 0.101
H44B 1 0.8342(2) 0.8272(2) 0.2757(2) 0.101
H44C 1 0.7237(2) 0.7194(2) 0.1406(2) 0.101
C45 1 0.5666(3) 0.9269(2) 0.35905(14) 0.0691(5)
H45A 1 0.4765(3) 0.9843(2) 0.35543(14) 0.104
H45B 1 0.6834(3) 0.9915(2) 0.40696(14) 0.104
H45C 1 0.5348(3) 0.8505(2) 0.40066(14) 0.104
C46 1 0.6249(2) 0.9788(2) 0.1583(2) 0.0648(5)
H46A 1 0.5342(2) 1.0356(2) 0.1558(2) 0.097
H46B 1 0.6308(2) 0.9357(2) 0.0721(2) 0.097
H46C 1 0.7413(2) 1.0435(2) 0.2071(2) 0.097
C5 1 0.3254(2) 0.4978(2) 0.17842(13) 0.0519(4)
H5 1 0.3897(2) 0.4731(2) 0.11733(13) 0.062
C5a 1 0.2562(2) 0.3798(2) 0.23245(14) 0.0519(4)
C6 1 0.2187(2) 0.2300(2) 0.1614(2) 0.0670(5)
H6 1 0.2383(2) 0.2074(2) 0.0795(2) 0.080
C7 1 0.1536(2) 0.1162(2) 0.2109(2) 0.0772(5)
H7 1 0.1286(2) 0.0173(2) 0.1625(2) 0.093
C8 1 0.1252(2) 0.1489(2) 0.3332(2) 0.0747(5)
H8 1 0.0811(2) 0.0715(2) 0.3665(2) 0.090
C9 1 0.1614(2) 0.2943(2) 0.4054(2) 0.0630(4)
H9 1 0.1401(2) 0.3147(2) 0.4869(2) 0.076
C9a 1 0.2301(2) 0.4119(2) 0.35787(13) 0.0504(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.0016
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.0033
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.0060