#------------------------------------------------------------------------------
#$Date: 2024-01-03 15:53:08 +0200 (Wed, 03 Jan 2024) $
#$Revision: 288642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240870.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_7240870
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_absolute_configuration ad
_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 T08:17:36-00:00'
_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                   8.2110(4)
_cell_length_b                   11.1110(5)
_cell_length_c                   15.3198(7)
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    150K(2)
_cell_measurement_theta_max      27.1156
_cell_measurement_theta_min      2.6591
_cell_volume                     1397.66(11)
_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      150K(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'HUBER TYP 512 Diffractometer with APEX I CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3097
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.169
_diffrn_reflns_theta_min         2.264
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2015/1 (G. M. Sheldrick, 2015)
;
_exptl_crystal_density_diffrn    1.508
_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         0.4
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
Flack x determined using 1053 quotients 
[(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta 
Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.1
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.042
_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         0.053
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2787
_reflns_number_total             3097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00300j2.cif
_cod_data_source_block           imi_150
_cod_database_code               7240870
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(12B) 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 0.47195(10) 0.50521(7) 0.45499(5) 0.015 Uani 1 4
O(1) O 0.5801(3) 0.9047(2) 0.65162(14) 0.023 Uani 1 4
O(2) O 0.3501(3) 0.67815(19) 0.71556(14) 0.021 Uani 1 4
O(3) O 0.4239(3) 0.51425(19) 0.63950(13) 0.02 Uani 1 4
O(4) O 0.4340(3) 1.13315(18) 0.40595(14) 0.022 Uani 1 4
O(1W) O 0.6877(3) 0.40394(18) 0.70729(14) 0.021 Uani 1 4
N(1) N 0.3726(3) 0.8224(2) 0.56287(16) 0.014 Uani 1 4
N(2) N 0.6887(3) 0.3872(2) 0.28883(17) 0.02 Uani 1 4
N(3) N 0.7302(4) 0.1852(3) 0.32278(18) 0.021 Uani 1 4
C(1) C 0.3953(4) 0.6933(3) 0.56454(19) 0.014 Uani 1 4
C(2) C 0.4288(4) 0.6536(3) 0.48294(19) 0.014 Uani 1 4
C(3) C 0.4324(4) 0.7560(3) 0.41656(19) 0.017 Uani 1 4
C(4) C 0.3744(4) 0.8646(3) 0.47012(18) 0.013 Uani 1 4
C(5) C 0.4992(4) 0.9636(3) 0.49757(18) 0.015 Uani 1 4
C(6) C 0.4991(4) 0.8998(3) 0.58627(19) 0.016 Uani 1 4
C(7) C 0.3880(4) 0.6248(3) 0.64704(19) 0.015 Uani 1 4
C(8) C 0.4558(4) 0.5098(3) 0.33717(17) 0.019 Uani 1 4
C(9) C 0.5120(4) 0.3906(3) 0.2992(2) 0.02 Uani 1 4
C(10) C 0.7811(4) 0.2907(3) 0.2959(2) 0.019 Uani 1 4
C(11) C 0.4429(4) 1.0952(3) 0.49470(19) 0.016 Uani 1 4
C(12) C 0.5638(4) 1.1750(3) 0.5423(2) 0.023 Uani 1 4
H(4O) H 0.3322 1.1087 0.3812 0.014 Uani 1 4
H(1W) H 0.5830 0.4334 0.6899 0.022 Uani 1 4
H(2W) H 0.6807 0.3382 0.7475 0.024 Uani 1 4
H(2) H 0.7450 0.4653 0.2749 0.037 Uani 1 4
H(31N) H 0.6120 0.1732 0.3403 0.021 Uani 1 4
H(32N) H 0.8097 0.1153 0.3262 0.019 Uani 1 4
H(3A) H 0.3499 0.7379 0.3620 0.026 Uani 1 4
H(3B) H 0.5556 0.7698 0.3911 0.026 Uani 1 4
H(4A) H 0.2565 0.9013 0.4478 0.021 Uani 1 4
H(5) H 0.6163 0.9521 0.4639 0.023 Uani 1 4
H(8A) H 0.3298 0.5270 0.3181 0.029 Uani 1 4
H(8B) H 0.5315 0.5823 0.3114 0.029 Uani 1 4
H(9A) H 0.4740 0.3177 0.3435 0.053 Uani 1 4
H(9B) H 0.4532 0.3754 0.2355 0.065 Uani 1 4
H(10) H 0.9099 0.2992 0.2776 0.031 Uani 1 4
H(11) H 0.3220 1.1032 0.5254 0.019 Uani 1 4
H(12A) H 0.6804 1.1733 0.5081 0.028 Uani 1 4
H(12B) H 0.5806 1.1431 0.6091 0.027 Uani 1 4
H(12C) H 0.5170 1.2670 0.5435 0.03 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) 120.7(3) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 109.4(3) 1_555 1_555 1_555 yes
N(1) C(1) C(7) 121.4(3) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 129.1(3) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 125.3(2) 1_555 1_555 1_555 yes
S(1) C(2) C(3) 122.6(2) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 112.1(3) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 102.9(2) 1_555 1_555 1_555 yes
C(6) C(5) C(11) 117.8(2) 1_555 1_555 1_555 yes
O(1) C(6) N(1) 130.8(3) 1_555 1_555 1_555 yes
O(1) C(6) C(5) 135.8(3) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 93.3(2) 1_555 1_555 1_555 yes
O(2) C(7) O(3) 126.6(3) 1_555 1_555 1_555 yes
O(2) C(7) C(1) 119.1(3) 1_555 1_555 1_555 yes
O(3) C(7) C(1) 114.3(3) 1_555 1_555 1_555 yes
N(2) C(10) N(3) 124.7(3) 1_555 1_555 1_555 yes
O(4) C(11) C(5) 108.9(2) 1_555 1_555 1_555 yes
O(4) C(11) C(12) 108.6(3) 1_555 1_555 1_555 yes
C(5) C(11) C(12) 110.3(3) 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) 1.740(3) 1_555 1_555 yes
O(1) C(6) 1.203(3) 1_555 1_555 yes
O(2) C(7) 1.245(4) 1_555 1_555 yes
O(3) C(7) 1.269(4) 1_555 1_555 yes
O(4) C(11) 1.425(3) 1_555 1_555 yes
O(4) H(4O) 0.9575 1_555 1_555 yes
O(1W) H(1W) 0.9575 1_555 1_555 yes
O(1W) H(2W) 0.9575 1_555 1_555 yes
N(1) C(1) 1.446(4) 1_555 1_555 yes
N(1) C(6) 1.395(4) 1_555 1_555 yes
N(2) C(10) 1.318(4) 1_555 1_555 yes
N(2) H(2) 1.0054 1_555 1_555 yes
N(3) C(10) 1.311(4) 1_555 1_555 yes
C(1) C(2) 1.354(4) 1_555 1_555 yes
C(1) C(7) 1.477(4) 1_555 1_555 yes
C(2) C(3) 1.526(4) 1_555 1_555 yes
C(3) C(4) 1.535(4) 1_555 1_555 yes
C(5) C(6) 1.533(4) 1_555 1_555 yes
C(5) C(11) 1.535(4) 1_555 1_555 yes
C(8) C(9) 1.518(4) 1_555 1_555 yes
C(11) C(12) 1.517(4) 1_555 1_555 yes
