#------------------------------------------------------------------------------
#$Date: 2024-01-03 15:53:08 +0200 (Wed, 03 Jan 2024) $
#$Revision: 288642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240874.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_7240874
loop_
_publ_author_name
'Dittrich, Birger'
'Sever, Christoph'
'Luebben, Jens'
_publ_section_title
;
 Disappearing Disorder
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00300J
_journal_year                    2020
_chemical_formula_sum            'C12 H19 N3 O5 S'
_chemical_formula_weight         317.36
_chemical_name_systematic        'Imipenem monohydrate'
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '20-Mar-03 T08:16:19-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2020-07-05 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.19(3)
_cell_length_b                   11.054(2)
_cell_length_c                   15.31(6)
_cell_measurement_reflns_used    23396
_cell_measurement_temperature    80K(2)
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      1.5
_cell_volume                     1386(7)
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'Lübben, (to be published)'
_computing_structure_refinement
;
Dittrich et al, (2013)
Volkov et al, (2006)
;
_diffrn_ambient_temperature      80K(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.460
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2378
_diffrn_reflns_point_group_measured_fraction_full 0.578
_diffrn_reflns_point_group_measured_fraction_max 0.564
_diffrn_reflns_theta_full        16.022
_diffrn_reflns_theta_max         19.167
_diffrn_reflns_theta_min         1.471
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2015/1 (G. M. Sheldrick, 2015)
;
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.0045
_exptl_crystal_size_min          0.0011
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined 
by classical intensity fit 
;
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.353
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s²(Fo²)] 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.055
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                2233
_reflns_number_total             2378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00300j2.cif
_cod_data_source_block           imi_80
_cod_original_cell_volume        1386(8)
_cod_database_code               7240874
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 -X,1/2+Y,1/2-Z
4 1/2+X,1/2-Y,-Z
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1) DUM1 Z S(1) C(2) Y
O(1) C(6) Z O(1) N(1) Y
O(2) C(7) X O(2) O(3) Y
O(3) C(7) X O(3) O(2) Y
O(4) C(11) X O(4) H(4O) Y
O(1W) DUM2 Z O(1W) H(2W) Y
N(1) DUM3 Z N(1) C(6) Y
N(2) C(10) X N(2) C(9) Y
N(3) C(10) Z N(3) H(31N) Y
C(1) C(2) X C(1) N(1) Y
C(2) S(1) X C(2) C(1) Y
C(3) DUM4 Z C(3) C(2) Y
C(4) N(1) X C(4) H(4A) Y
C(5) H(5) Z C(5) C(11) X
C(6) O(1) X C(6) N(1) Y
C(7) O(2) X C(7) O(3) Y
C(8) S(1) X C(8) C(9) Y
C(9) N(2) X C(9) C(8) Y
C(10) N(3) X C(10) N(2) Y
C(11) O(4) X C(11) C(12) Y
C(12) C(11) Z C(12) H(12C) X
H(4O) O(4) Z H(4O) C(11) Y
H(1W) O(1W) Z H(1W) H(2W) Y
H(2W) O(1W) Z H(2W) H(1W) Y
H(2) N(2) Z H(2) C(10) Y
H(31N) N(3) Z H(31N) C(10) Y
H(32N) N(3) Z H(32N) C(10) Y
H(3A) C(3) Z H(3A) C(2) Y
H(3B) C(3) Z H(3B) C(2) Y
H(4A) C(4) Z H(4A) N(1) Y
H(5) C(5) Z H(5) C(11) Y
H(8A) C(8) Z H(8A) S(1) Y
H(8B) C(8) Z H(8B) S(1) Y
H(9A) C(9) Z H(9A) N(2) Y
H(9B) C(9) Z H(9B) N(2) Y
H(10) C(10) Z H(10) N(3) Y
H(11) C(11) Z H(11) O(4) Y
H(12A) C(12) Z H(12A) C(11) Y
H(12B) C(12) Z H(12B) C(11) Y
H(12C) C(12) Z H(12C) C(11) Y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
S(1) S 0.47076(5) 0.50573(3) 0.45479(3) 0.008 Uani 1 4
O(1) O 0.57985(17) 0.90450(11) 0.65187(9) 0.013 Uani 1 4
O(2) O 0.35008(17) 0.67862(11) 0.71615(9) 0.012 Uani 1 4
O(3) O 0.42243(16) 0.51425(10) 0.63946(9) 0.011 Uani 1 4
O(4) O 0.43225(16) 1.13557(10) 0.40665(9) 0.012 Uani 1 4
O(1W) O 0.68711(16) 0.40330(10) 0.70733(9) 0.012 Uani 1 4
N(1) N 0.37089(19) 0.82277(12) 0.56302(10) 0.007 Uani 1 4
N(2) N 0.68928(19) 0.38798(12) 0.28896(11) 0.011 Uani 1 4
N(3) N 0.7299(2) 0.18562(13) 0.32290(12) 0.013 Uani 1 4
C(1) C 0.3941(2) 0.69459(13) 0.56437(12) 0.007 Uani 1 4
C(2) C 0.4276(2) 0.65406(14) 0.48263(12) 0.007 Uani 1 4
C(3) C 0.4313(2) 0.75670(13) 0.41672(12) 0.008 Uani 1 4
C(4) C 0.3730(2) 0.86598(13) 0.47035(11) 0.007 Uani 1 4
C(5) C 0.4979(2) 0.96507(13) 0.49771(12) 0.008 Uani 1 4
C(6) C 0.4983(2) 0.90077(14) 0.58655(12) 0.007 Uani 1 4
C(7) C 0.3880(2) 0.62511(14) 0.64719(12) 0.008 Uani 1 4
C(8) C 0.4548(2) 0.51136(15) 0.33616(11) 0.011 Uani 1 4
C(9) C 0.5111(2) 0.39123(15) 0.29875(13) 0.012 Uani 1 4
C(10) C 0.7803(2) 0.29112(15) 0.29613(13) 0.01 Uani 1 4
C(11) C 0.4421(2) 1.09594(14) 0.49537(12) 0.008 Uani 1 4
C(12) C 0.5635(2) 1.17683(14) 0.54267(14) 0.012 Uani 1 4
H(4O) H 0.3297 1.1109 0.3819 0.012 Uani 1 4
H(1W) H 0.5844 0.4393 0.6914 0.018 Uani 1 4
H(2W) H 0.6689 0.3322 0.7422 0.02 Uani 1 4
H(2) H 0.7461 0.4665 0.2757 0.026 Uani 1 4
H(31N) H 0.6112 0.1739 0.3402 0.017 Uani 1 4
H(32N) H 0.8092 0.1151 0.3265 0.015 Uani 1 4
H(3A) H 0.3488 0.7386 0.3621 0.019 Uani 1 4
H(3B) H 0.5547 0.7711 0.3915 0.02 Uani 1 4
H(4A) H 0.2552 0.9029 0.4481 0.017 Uani 1 4
H(5) H 0.6147 0.9535 0.4638 0.018 Uani 1 4
H(8A) H 0.3289 0.5288 0.3170 0.021 Uani 1 4
H(8B) H 0.5308 0.5842 0.3108 0.021 Uani 1 4
H(9A) H 0.4719 0.3176 0.3422 0.035 Uani 1 4
H(9B) H 0.4535 0.3770 0.2347 0.04 Uani 1 4
H(10) H 0.9078 0.2994 0.2784 0.024 Uani 1 4
H(11) H 0.3216 1.1040 0.5263 0.015 Uani 1 4
H(12A) H 0.6805 1.1743 0.5086 0.021 Uani 1 4
H(12B) H 0.5796 1.1447 0.6095 0.021 Uani 1 4
H(12C) H 0.5176 1.2695 0.5437 0.022 Uani 1 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1250 0.1230 'Invariom modelling (Acta Cryst. A61, 314--320)'
O O 0.0110 0.0060 'Invariom modelling (Acta Cryst. A61, 314--320)'
N N 0.0060 0.0030 'Invariom modelling (Acta Cryst. A61, 314--320)'
C C 0.0030 0.0020 'Invariom modelling (Acta Cryst. A61, 314--320)'
H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) N(1) C(6) 120.47(14) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 109.92(15) 1_555 1_555 1_555 yes
N(1) C(1) C(7) 121.41(15) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 128.61(15) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 125.53(13) 1_555 1_555 1_555 yes
S(1) C(2) C(3) 122.70(13) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 111.71(14) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 103.08(14) 1_555 1_555 1_555 yes
C(6) C(5) C(11) 117.60(15) 1_555 1_555 1_555 yes
O(1) C(6) N(1) 130.41(16) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 136.22(16) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 93.18(13) 1_555 1_555 1_555 yes
O(2) C(7) O(3) 126.45(17) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 119.04(15) 1_555 1_555 1_555 yes
O(3) C(7) C(1) 114.51(16) 1_555 1_555 1_555 yes
N(2) C(10) N(3) 125.27(18) 1_555 1_555 1_555 yes
O(4) C(11) C(5) 109.37(14) 1_555 1_555 1_555 yes
O(4) C(11) C(12) 108.01(14) 1_555 1_555 1_555 yes
C(5) C(11) C(12) 110.66(14) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(2) 1.7306(16) 1_555 1_555 yes
O(1) C(6) 1.203(2) 1_555 1_555 yes
O(2) C(7) 1.249(2) 1_555 1_555 yes
O(3) C(7) 1.2630(19) 1_555 1_555 yes
O(4) C(11) 1.429(2) 1_555 1_555 yes
O(4) H(4O) 0.9607 1_555 1_555 yes
O(1W) H(1W) 0.9618 1_555 1_555 yes
O(1W) H(2W) 0.9618 1_555 1_555 yes
N(1) C(1) 1.4298(19) 1_555 1_555 yes
N(1) C(6) 1.401(2) 1_555 1_555 yes
N(2) C(10) 1.309(2) 1_555 1_555 yes
N(2) H(2) 1.0059 1_555 1_555 yes
N(3) C(10) 1.303(2) 1_555 1_555 yes
C(1) C(2) 1.357(2) 1_555 1_555 yes
C(1) C(7) 1.483(2) 1_555 1_555 yes
C(2) C(3) 1.518(2) 1_555 1_555 yes
C(3) C(4) 1.537(2) 1_555 1_555 yes
C(5) C(6) 1.534(2) 1_555 1_555 yes
C(5) C(11) 1.517(2) 1_555 1_555 yes
C(8) C(9) 1.518(2) 1_555 1_555 yes
C(8) H(8A) 1.0893 1_555 1_555 yes
C(8) H(8B) 1.0893 1_555 1_555 yes
C(10) H(10) 1.0829 1_555 1_555 yes
C(11) C(12) 1.520(2) 1_555 1_555 yes
