#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558027.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_1558027
loop_
_publ_author_name
'Rath, Bibhuti Bhusan'
'Kole, Goutam Kumar'
'Morris, Samuel Alexander'
'Vittal, Jagadese J.'
_publ_section_title
;
 Rotation of a helical coordination polymer by mechanical grinding.
;
_journal_issue                   46
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6289
_journal_page_last               6292
_journal_paper_doi               10.1039/d0cc02158j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C24 H20 N4'
_chemical_formula_weight         364.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.999(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4634(5)
_cell_length_b                   8.3919(4)
_cell_length_c                   10.5935(6)
_cell_measurement_reflns_used    7662
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      3.11
_cell_volume                     918.74(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker d8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9410
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.558
_diffrn_reflns_theta_min         3.127
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2018)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.263
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0505
_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)+(0.0674P)²+0.4837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2267
_reflns_number_total             2562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02158j2.cif
_cod_data_source_block           i650
_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.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

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

 Adding full bibliography for 1558026--1558027.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558027
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N 0.21398(11) 0.57582(14) 0.46403(11) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.37734(12) 0.51281(14) 0.33830(11) 0.0279(3) Uani 1 1 d . . . . .
C1 C 0.26465(13) 0.48877(15) 0.37851(12) 0.0254(3) Uani 1 1 d . . . . .
H1 H 0.214962 0.400424 0.342646 0.031 Uiso 1 1 calc R U . . .
C2 C 0.28389(12) 0.70066(15) 0.51156(13) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.251273 0.765166 0.572988 0.029 Uiso 1 1 calc R U . . .
C3 C 0.40232(11) 0.74194(14) 0.47614(11) 0.0199(2) Uani 1 1 d . . . . .
C4 C 0.44535(13) 0.64004(16) 0.38868(12) 0.0248(3) Uani 1 1 d . . . . .
H4 H 0.526767 0.661022 0.363083 0.030 Uiso 1 1 calc R U . . .
C5 C 0.47694(11) 0.88236(14) 0.53615(11) 0.0187(2) Uani 1 1 d . . . . .
H5 H 0.510529 0.857184 0.627596 0.022 Uiso 1 1 calc R U . . .
C6 C 0.58972(11) 0.94855(14) 0.47154(11) 0.0190(2) Uani 1 1 d . . . . .
H6 H 0.584518 0.902837 0.383710 0.023 Uiso 1 1 calc R U . . .
C7 C 0.72392(11) 0.92500(14) 0.54446(12) 0.0203(2) Uani 1 1 d . . . . .
C8 C 0.75716(12) 0.96608(15) 0.67372(12) 0.0235(3) Uani 1 1 d . . . . .
H8 H 0.694544 1.015401 0.716812 0.028 Uiso 1 1 calc R U . . .
C9 C 0.88088(13) 0.93564(15) 0.74017(13) 0.0264(3) Uani 1 1 d . . . . .
H9 H 0.902506 0.964878 0.827537 0.032 Uiso 1 1 calc R U . . .
C10 C 0.97235(13) 0.86194(17) 0.67712(15) 0.0289(3) Uani 1 1 d . . . . .
H10 H 1.056338 0.839286 0.721832 0.035 Uiso 1 1 calc R U . . .
C11 C 0.94065(12) 0.82184(17) 0.54935(14) 0.0285(3) Uani 1 1 d . . . . .
H11 H 1.003097 0.771792 0.506469 0.034 Uiso 1 1 calc R U . . .
C12 C 0.81823(12) 0.85436(15) 0.48365(13) 0.0236(3) Uani 1 1 d . . . . .
H12 H 0.798304 0.827991 0.395553 0.028 Uiso 1 1 calc R U . . .
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'
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
C2 N1 C1 115.72(11) . . ?
C1 N2 C4 115.68(11) . . ?
N2 C1 N1 126.85(12) . . ?
N1 C2 C3 123.59(12) . . ?
C4 C3 C2 114.96(11) . . ?
C4 C3 C5 124.48(11) . . ?
C2 C3 C5 120.49(11) . . ?
N2 C4 C3 123.18(12) . . ?
C3 C5 C6 118.33(9) . . ?
C3 C5 C6 119.24(10) . 3_676 ?
C6 C5 C6 90.90(8) . 3_676 ?
C7 C6 C5 115.97(10) . . ?
C7 C6 C5 120.91(10) . 3_676 ?
C5 C6 C5 89.10(8) . 3_676 ?
C12 C7 C8 118.10(11) . . ?
C12 C7 C6 119.33(11) . . ?
C8 C7 C6 122.53(11) . . ?
C9 C8 C7 121.06(12) . . ?
C10 C9 C8 119.41(12) . . ?
C11 C10 C9 119.92(12) . . ?
C10 C11 C12 120.31(12) . . ?
C11 C12 C7 121.18(12) . . ?
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
N1 C2 1.3308(17) . ?
N1 C1 1.3363(18) . ?
N2 C1 1.3303(17) . ?
N2 C4 1.3463(17) . ?
C2 C3 1.3934(17) . ?
C3 C4 1.3867(17) . ?
C3 C5 1.4990(16) . ?
C5 C6 1.5564(16) . ?
C5 C6 1.5777(16) 3_676 ?
C6 C7 1.5060(17) . ?
C7 C12 1.3926(17) . ?
C7 C8 1.4021(17) . ?
C8 C9 1.3969(18) . ?
C9 C10 1.395(2) . ?
C10 C11 1.384(2) . ?
C11 C12 1.3859(18) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306378
