#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052088.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_7052088
loop_
_publ_author_name
'Tzeng, Biing-Chiau'
'Chen, Yen-Fei'
'Wu, Chia-Chin'
'Hu, Cho-Chun'
'Chang, Ya-Ting'
'Chen, Chang-Kai'
_publ_section_title
;
 Anion-recognition studies of a Re(i)-based square containing the
 dipyridyl-amide ligand
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              202
_journal_paper_doi               10.1039/b613508k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C12 H10 N4 O2'
_chemical_formula_weight         242.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.917(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3729(6)
_cell_length_b                   14.6999(10)
_cell_length_c                   9.1764(6)
_cell_measurement_reflns_used    1592
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.46
_cell_volume                     1115.79(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9828
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0504P)²+0.3475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                2114
_reflns_number_total             2558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613508k.txt
_cod_data_source_block           ic11025
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7052088
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.91952(15) 0.95892(8) 1.12971(13) 0.0282(3) Uani 1 1 d . . .
O2 O 0.71030(15) 0.90546(8) 0.78328(13) 0.0270(3) Uani 1 1 d . . .
N1 N 0.90400(17) 0.82224(9) 1.00808(15) 0.0189(3) Uani 1 1 d . . .
H1A H 0.8578 0.7955 0.9265 0.023 Uiso 1 1 calc R . .
N2 N 0.67714(16) 1.02702(9) 0.93228(14) 0.0185(3) Uani 1 1 d . . .
H2A H 0.7124 1.0498 1.0201 0.022 Uiso 1 1 calc R . .
N3 N 1.21685(18) 0.65504(10) 1.29622(16) 0.0244(3) Uani 1 1 d . . .
N4 N 0.33058(18) 1.18956(9) 0.67075(16) 0.0236(3) Uani 1 1 d . . .
C1 C 0.8663(2) 0.91046(11) 1.02648(18) 0.0196(3) Uani 1 1 d . . .
C2 C 0.7423(2) 0.94693(10) 0.89837(18) 0.0195(3) Uani 1 1 d . . .
C3 C 1.1192(2) 0.62291(11) 1.17779(19) 0.0250(4) Uani 1 1 d . . .
H3A H 1.1214 0.5594 1.1590 0.030 Uiso 1 1 calc R . .
C4 C 1.0158(2) 0.67609(11) 1.08141(19) 0.0223(4) Uani 1 1 d . . .
H4A H 0.9496 0.6495 0.9990 0.027 Uiso 1 1 calc R . .
C5 C 1.00997(19) 0.76943(11) 1.10695(17) 0.0182(3) Uani 1 1 d . . .
C6 C 1.1115(2) 0.80456(11) 1.22779(18) 0.0215(4) Uani 1 1 d . . .
H6A H 1.1128 0.8678 1.2491 0.026 Uiso 1 1 calc R . .
C7 C 1.2107(2) 0.74472(11) 1.31633(19) 0.0236(4) Uani 1 1 d . . .
H7A H 1.2802 0.7696 1.3983 0.028 Uiso 1 1 calc R . .
C8 C 0.3855(2) 1.11273(12) 0.61809(19) 0.0284(4) Uani 1 1 d . . .
H8A H 0.3439 1.0965 0.5193 0.034 Uiso 1 1 calc R . .
C9 C 0.4980(2) 1.05510(11) 0.69603(19) 0.0258(4) Uani 1 1 d . . .
H9A H 0.5327 1.0017 0.6516 0.031 Uiso 1 1 calc R . .
C10 C 0.55915(19) 1.07723(10) 0.84123(17) 0.0175(3) Uani 1 1 d . . .
C11 C 0.4998(2) 1.15527(10) 0.90003(18) 0.0188(3) Uani 1 1 d . . .
H11A H 0.5350 1.1715 1.0001 0.023 Uiso 1 1 calc R . .
C12 C 0.3894(2) 1.20869(11) 0.81127(18) 0.0210(4) Uani 1 1 d . . .
H12A H 0.3527 1.2626 0.8527 0.025 Uiso 1 1 calc R . .
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
C1 N1 C5 125.97(14) . . ?
C2 N2 C10 126.37(13) . . ?
C7 N3 C3 115.39(14) . . ?
C8 N4 C12 115.48(14) . . ?
O1 C1 N1 126.59(15) . . ?
O1 C1 C2 120.96(14) . . ?
N1 C1 C2 112.45(14) . . ?
O2 C2 N2 126.50(15) . . ?
O2 C2 C1 121.45(14) . . ?
N2 C2 C1 112.05(13) . . ?
N3 C3 C4 124.26(15) . . ?
C3 C4 C5 118.98(16) . . ?
C6 C5 C4 117.86(15) . . ?
C6 C5 N1 123.99(14) . . ?
C4 C5 N1 118.14(14) . . ?
C7 C6 C5 118.04(15) . . ?
N3 C7 C6 125.45(16) . . ?
N4 C8 C9 125.16(16) . . ?
C8 C9 C10 118.24(15) . . ?
C11 C10 C9 117.65(15) . . ?
C11 C10 N2 117.65(14) . . ?
C9 C10 N2 124.70(14) . . ?
C12 C11 C10 119.16(15) . . ?
N4 C12 C11 124.26(15) . . ?
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
O1 C1 1.2134(19) . ?
O2 C2 1.2129(19) . ?
N1 C1 1.3516(19) . ?
N1 C5 1.401(2) . ?
N2 C2 1.354(2) . ?
N2 C10 1.401(2) . ?
N3 C7 1.333(2) . ?
N3 C3 1.340(2) . ?
N4 C8 1.338(2) . ?
N4 C12 1.337(2) . ?
C1 C2 1.539(2) . ?
C3 C4 1.381(2) . ?
C4 C5 1.394(2) . ?
C5 C6 1.388(2) . ?
C6 C7 1.384(2) . ?
C8 C9 1.381(2) . ?
C9 C10 1.390(2) . ?
C10 C11 1.392(2) . ?
C11 C12 1.379(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 1362362
2 PubChem 1713199
