#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:02:45 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/15/7241505.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_7241505
loop_
_publ_author_name
'Arhangelskis, Mihails'
'Van Meervelt, Luc'
'Dobrzańska, Liliana'
_publ_section_title
;
 Influence of ligand composition on crystal structure formation --
 isostructurality and morphotropism
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              317
_journal_page_last               323
_journal_paper_doi               10.1039/D0CE01302A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C15 H16 N4, 2(H2 O)'
_chemical_formula_sum            'C15 H20 N4 O2'
_chemical_formula_weight         288.35
_chemical_name_common            work
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-09-05 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2606(4)
_cell_length_b                   10.9538(3)
_cell_length_c                   8.1564(2)
_cell_measurement_reflns_used    3601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.358
_cell_measurement_theta_min      4.809
_cell_volume                     1511.41(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'BRUKER APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7425
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         71.68
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+0.4391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                1293
_reflns_number_total             1459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01302a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7241502--7241505.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7241505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.68928(6) 0.40469(10) 0.19204(13) 0.0271(3) Uani 1 1 d . . .
C2 C 0.73842(8) 0.42778(12) 0.09143(15) 0.0270(3) Uani 1 1 d . . .
H2 H 0.7295 0.4883 0.0063 0.032 Uiso 1 1 calc R . .
N3 N 0.80293(6) 0.35551(10) 0.12323(12) 0.0245(3) Uani 1 1 d . . .
C4 C 0.79480(7) 0.28076(11) 0.25369(15) 0.0259(3) Uani 1 1 d . . .
H4 H 0.8307 0.2198 0.3053 0.031 Uiso 1 1 calc R . .
C5 C 0.72450(7) 0.31224(12) 0.29362(15) 0.0258(3) Uani 1 1 d . . .
H5 H 0.7029 0.2753 0.3799 0.031 Uiso 1 1 calc R . .
C6 C 0.87126(8) 0.36184(13) 0.04186(17) 0.0335(3) Uani 1 1 d . . .
H6A H 0.8558 0.4035 -0.0674 0.040 Uiso 1 1 calc R . .
H6B H 0.8886 0.2781 0.0209 0.040 Uiso 1 1 calc R . .
C7 C 0.93907(7) 0.42993(11) 0.14859(14) 0.0243(3) Uani 1 1 d . . .
C8 C 0.93984(7) 0.55694(12) 0.14824(14) 0.0236(3) Uani 1 1 d . . .
H8 H 0.8985 0.6000 0.0772 0.028 Uiso 1 1 calc R . .
C9 C 1.0000 0.62202(15) 0.2500 0.0242(4) Uani 1 2 d S . .
H11A H 0.5899(10) 0.5063(15) 0.162(2) 0.029 Uiso 1 1 d . . .
H11B H 0.5177(18) 0.514(3) 0.048(4) 0.029 Uiso 0.50 1 d P . .
C10 C 1.0000 0.36679(15) 0.2500 0.0260(4) Uani 1 2 d S . .
H10 H 1.0000 0.2801 0.2500 0.031 Uiso 1 2 calc SR . .
O11 O 0.55059(6) 0.55708(9) 0.13557(13) 0.0317(3) Uani 1 1 d . . .
H11C H 0.5207(19) 0.556(3) 0.219(4) 0.038 Uiso 0.50 1 d P . .
C12 C 1.0000 0.75951(17) 0.2500 0.0355(5) Uani 1 2 d S . .
H12A H 1.0543 0.7893 0.2853 0.053 Uiso 0.50 1 calc PR . .
H12B H 0.9676 0.7893 0.3277 0.053 Uiso 0.50 1 calc PR . .
H12C H 0.9781 0.7893 0.1370 0.053 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 C5 104.78(10) . . ?
N1 C2 N3 112.14(11) . . ?
N1 C2 H2 123.9 . . ?
N3 C2 H2 123.9 . . ?
C2 N3 C4 106.96(10) . . ?
C2 N3 C6 126.38(11) . . ?
C4 N3 C6 126.52(11) . . ?
C5 C4 N3 105.53(11) . . ?
C5 C4 H4 127.2 . . ?
N3 C4 H4 127.2 . . ?
C4 C5 N1 110.59(11) . . ?
C4 C5 H5 124.7 . . ?
N1 C5 H5 124.7 . . ?
N3 C6 C7 111.33(10) . . ?
N3 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C10 C7 C8 119.57(12) . . ?
C10 C7 C6 120.45(12) . . ?
C8 C7 C6 119.97(12) . . ?
C9 C8 C7 121.19(12) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C8 118.31(16) . 2_755 ?
C8 C9 C12 120.85(8) . . ?
C8 C9 C12 120.85(8) 2_755 . ?
C7 C10 C7 120.17(16) 2_755 . ?
C7 C10 H10 119.9 2_755 . ?
C7 C10 H10 119.9 . . ?
H11A O11 H11B 101(2) . . ?
H11A O11 H11C 109(2) . . ?
H11B O11 H11C 102(3) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 1.3166(17) . ?
N1 C5 1.3717(17) . ?
C2 N3 1.3487(17) . ?
C2 H2 0.9500 . ?
N3 C4 1.3718(16) . ?
N3 C6 1.4654(16) . ?
C4 C5 1.3616(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.5097(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.3867(15) . ?
C7 C8 1.3913(18) . ?
C8 C9 1.3903(15) . ?
C8 H8 0.9500 . ?
C9 C8 1.3903(15) 2_755 ?
C9 C12 1.506(2) . ?
C10 C7 1.3867(15) 2_755 ?
C10 H10 0.9500 . ?
O11 H11A 0.872(18) . ?
O11 H11B 0.95(3) . ?
O11 H11C 0.93(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 N3 -0.09(14) . . . . ?
N1 C2 N3 C4 -0.10(14) . . . . ?
N1 C2 N3 C6 -176.09(11) . . . . ?
C2 N3 C4 C5 0.24(13) . . . . ?
C6 N3 C4 C5 176.23(11) . . . . ?
N3 C4 C5 N1 -0.31(14) . . . . ?
C2 N1 C5 C4 0.25(14) . . . . ?
C2 N3 C6 C7 99.29(15) . . . . ?
C4 N3 C6 C7 -75.94(16) . . . . ?
N3 C6 C7 C10 97.53(12) . . . . ?
N3 C6 C7 C8 -81.12(15) . . . . ?
C10 C7 C8 C9 -1.11(15) . . . . ?
C6 C7 C8 C9 177.56(9) . . . . ?
C7 C8 C9 C8 0.56(7) . . . 2_755 ?
C7 C8 C9 C12 -179.44(7) . . . . ?
C8 C7 C10 C7 0.54(7) . . . 2_755 ?
C6 C7 C10 C7 -178.12(11) . . . 2_755 ?
