#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:55:23 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252717 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126307.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_7126307
loop_
_publ_author_name
'Deka, Jugal Kishore Rai'
'Sahariah, Biswajit'
'Baruah, Kalpita'
'Bar, Arun Kumar'
'Sarma, Bani Kanta'
_publ_section_title
;
 Conformational control of N-methyl-N,N'-diacylhydrazines by noncovalent
 carbon bonding in solution.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4874
_journal_page_last               4877
_journal_paper_doi               10.1039/d0cc00943a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C12 H17 N3 O2'
_chemical_formula_sum            'C12 H10 N3 O2'
_chemical_formula_weight         235.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-28 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9477(5)
_cell_length_b                   7.5082(5)
_cell_length_c                   16.9603(6)
_cell_measurement_reflns_used    2094
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      3.16
_cell_volume                     1266.75(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297.05
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8791
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.402
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       Block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   0.985
_exptl_transmission_factor_min   0.979
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0643P)²+0.3818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                884
_reflns_number_total             1199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00943a2.cif
_cod_data_source_block           NMe2Ph-NH_NMe-Me
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126305--7126311.cif.
;
_cod_database_code               7126307
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H8C(0.5) H7C(0.5) H7B(0.5) H7A(0.5) N0AA(0.5)
 C1AA(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C2(H2A), C6(H6)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7C,H7B,H7A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.5681(3) 0.250000 0.02928(12) 0.1053(10) Uani 1 2 d S T P . .
N2 N 0.4985(2) 0.250000 0.22910(13) 0.0873(11) Uani 1 2 d S T P . .
N1 N 0.4841(3) 0.250000 0.60834(14) 0.0785(9) Uani 1 2 d S T P . .
O1 O 0.7161(2) 0.250000 0.25808(13) 0.1358(15) Uani 1 2 d S T P . .
C1 C 0.5103(3) 0.250000 0.52893(15) 0.0587(8) Uani 1 2 d S T P . .
C4 C 0.5644(3) 0.250000 0.36583(15) 0.0577(7) Uani 1 2 d S T P . .
C3 C 0.4347(3) 0.250000 0.39408(15) 0.0654(8) Uani 1 2 d S T P . .
H3 H 0.363513 0.250000 0.358516 0.079 Uiso 1 2 calc RS T P . .
C5 C 0.6670(3) 0.250000 0.42095(16) 0.0726(10) Uani 1 2 d S T P . .
H5 H 0.755685 0.250000 0.403614 0.087 Uiso 1 2 calc RS T P . .
C2 C 0.4078(3) 0.250000 0.47363(15) 0.0664(9) Uani 1 2 d S T P . .
H2A H 0.318893 0.250000 0.490650 0.080 Uiso 1 2 calc RS T P . .
C6 C 0.6416(3) 0.250000 0.50039(16) 0.0723(9) Uani 1 2 d S T P . .
H6 H 0.713013 0.250000 0.535748 0.087 Uiso 1 2 calc RS T P . .
C9 C 0.6002(3) 0.250000 0.28186(16) 0.0820(11) Uani 1 2 d S T P . .
C8 C 0.3479(4) 0.250000 0.63757(19) 0.0951(12) Uani 1 2 d S T P . .
H8A H 0.292961 0.176306 0.604397 0.143 Uiso 0.5 1 calc GR . . A -1
H8B H 0.313530 0.369465 0.637354 0.143 Uiso 0.5 1 calc GR . . A -1
H8C H 0.346647 0.204230 0.690417 0.143 Uiso 0.5 1 calc GR . . A -1
C7 C 0.5906(4) 0.250000 0.66514(18) 0.1070(15) Uani 1 2 d S T P . .
H7C H 0.660211 0.169989 0.648291 0.160 Uiso 0.5 1 calc GR . . B -1
H7B H 0.556388 0.211918 0.715305 0.160 Uiso 0.5 1 calc GR . . B -1
H7A H 0.626731 0.368092 0.669901 0.160 Uiso 0.5 1 calc GR . . B -1
N0AA N 0.5229(3) 0.1790(5) 0.15055(19) 0.0625(11) Uani 0.5 1 d . . . . .
C1AA C 0.5433(4) 0.1884(6) 0.0980(2) 0.0664(17) Uani 0.5 1 d . . . . .
C0AA C 0.5326(5) -0.0034(5) 0.1281(2) 0.0993(10) Uani 1 1 d . . . . .
H2 H 0.409(4) 0.250000 0.245(2) 0.098(11) Uiso 1 2 d S T P . .
H0AA H 0.544(4) -0.047(6) 0.076(2) 0.177(16) Uiso 1 1 d . . . . .
H0AB H 0.611(4) -0.027(7) 0.160(2) 0.194(18) Uiso 1 1 d . . . . .
H0AC H 0.464(5) -0.031(10) 0.151(3) 0.24(3) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
C1AA O2 C1AA 42.4(4) 7_565 . ?
C9 N2 N0AA 118.8(2) . . ?
C9 N2 N0AA 118.8(2) . 7_565 ?
N0AA N2 N0AA 43.0(3) 7_565 . ?
C1 N1 C8 121.1(3) . . ?
C1 N1 C7 121.3(3) . . ?
C7 N1 C8 117.6(3) . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 C6 121.3(3) . . ?
C2 C1 C6 117.1(2) . . ?
C3 C4 C5 117.1(2) . . ?
C3 C4 C9 124.4(2) . . ?
C5 C4 C9 118.5(2) . . ?
C2 C3 C4 121.6(3) . . ?
C6 C5 C4 121.9(3) . . ?
C3 C2 C1 121.4(3) . . ?
C5 C6 C1 121.0(3) . . ?
N2 C9 C4 117.5(2) . . ?
O1 C9 N2 119.2(3) . . ?
O1 C9 C4 123.3(3) . . ?
N0AA N0AA N2 68.52(15) 7_565 . ?
N0AA N0AA C1AA 42.5(2) 7_565 7_565 ?
N0AA N0AA C0AA 164.0(2) 7_565 . ?
C1AA N0AA N2 111.0(3) 7_565 . ?
C1AA N0AA N2 154.0(5) . . ?
C1AA N0AA N0AA 85.6(4) . 7_565 ?
C1AA N0AA C1AA 43.1(4) . 7_565 ?
C1AA N0AA C0AA 121.5(3) 7_565 . ?
C1AA N0AA C0AA 78.4(4) . . ?
C0AA N0AA N2 127.5(3) . . ?
O2 C1AA N0AA 111.3(4) . 7_565 ?
O2 C1AA C0AA 131.1(4) . . ?
N0AA C1AA O2 163.1(5) . . ?
N0AA C1AA N0AA 51.9(4) . 7_565 ?
N0AA C1AA C1AA 94.4(4) . 7_565 ?
N0AA C1AA C0AA 65.8(4) . . ?
N0AA C1AA C0AA 117.6(3) 7_565 . ?
C1AA C1AA O2 68.8(2) 7_565 . ?
C1AA C1AA N0AA 42.5(2) 7_565 7_565 ?
C1AA C1AA C0AA 160.1(2) 7_565 . ?
N0AA C0AA C1AA 35.88(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C1AA 1.279(5) 7_565 ?
O2 C1AA 1.279(5) . ?
N2 C9 1.351(4) . ?
N2 N0AA 1.455(4) 7_565 ?
N2 N0AA 1.455(4) . ?
N1 C1 1.372(3) . ?
N1 C8 1.442(5) . ?
N1 C7 1.433(4) . ?
O1 C9 1.222(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.393(4) . ?
C4 C3 1.377(4) . ?
C4 C5 1.384(4) . ?
C4 C9 1.468(4) . ?
C3 C2 1.376(4) . ?
C5 C6 1.371(4) . ?
N0AA N0AA 1.066(7) 7_565 ?
N0AA C1AA 1.351(5) 7_565 ?
N0AA C1AA 0.916(4) . ?
N0AA C0AA 1.425(5) . ?
C1AA C1AA 0.926(9) 7_565 ?
C1AA C0AA 1.531(6) . ?
