#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:23:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/74/4347446.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_4347446
loop_
_publ_author_name
'Ghosh, Tamal Kanti'
'Dutta, Ranjan'
'Ghosh, Pradyut'
_publ_section_title
;
 Unusual Recognition and Separation of Hydrated Metal Sulfates
 [M2(μ-SO4)2(H2O)n, M = Zn(II), Cd(II), Co(II), Mn(II)] by a Ditopic
 Receptor.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3640
_journal_page_last               3652
_journal_paper_doi               10.1021/acs.inorgchem.6b00176
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C19 H29 N5 O'
_chemical_formula_weight         343.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 98.061(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3538(15)
_cell_length_b                   23.463(4)
_cell_length_c                   8.9193(15)
_cell_measurement_reflns_used    7884
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.20
_cell_volume                     1938.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 3.2'
_computing_publication_material  'ORTEP 3V.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22811
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'yellowish white'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0412
_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)+(0.0469P)²+0.4778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                2828
_reflns_number_total             3417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00176_si_002.cif
_cod_data_source_block           L1
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1938.1(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4347446
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
C15 C 1.02119(14) 0.73187(6) 0.82901(14) 0.0372(3) Uani 1 1 d .
C16 C 1.21730(15) 0.66998(6) 0.96374(17) 0.0477(4) Uani 1 1 d .
N1 N 0.49513(15) 0.92443(7) 1.14951(16) 0.0626(4) Uani 1 1 d .
C9 C 0.98217(18) 0.91084(7) 0.96733(17) 0.0551(4) Uani 1 1 d .
H6 H 0.9622 0.8878 1.0466 0.066 Uiso 1 1 calc R
C7 C 0.71881(17) 0.90950(7) 0.85696(18) 0.0572(4) Uani 1 1 d .
H12A H 0.6767 0.9364 0.9209 0.069 Uiso 1 1 calc R
H12B H 0.6668 0.9131 0.7554 0.069 Uiso 1 1 calc R
N2 N 0.89726(18) 0.95912(6) 0.73683(15) 0.0634(4) Uani 1 1 d .
C14 C 0.82437(16) 0.79691(7) 0.73243(16) 0.0521(4) Uani 1 1 d .
H14A H 0.8083 0.7705 0.6481 0.063 Uiso 1 1 calc R
H14B H 0.8646 0.8317 0.6972 0.063 Uiso 1 1 calc R
C2 C 0.70615(17) 0.87293(8) 1.24795(18) 0.0566(4) Uani 1 1 d .
H3 H 0.7719 0.8442 1.2356 0.068 Uiso 1 1 calc R
C6 C 0.57002(17) 0.84935(9) 0.99249(19) 0.0633(5) Uani 1 1 d .
H11A H 0.5511 0.8100 1.0164 0.076 Uiso 1 1 calc R
H11B H 0.4862 0.8638 0.9271 0.076 Uiso 1 1 calc R
C3 C 0.72207(19) 0.90517(9) 1.37810(19) 0.0647(5) Uani 1 1 d .
H4 H 0.7985 0.8985 1.4547 0.078 Uiso 1 1 calc R
C4 C 0.6240(2) 0.94711(8) 1.3929(2) 0.0703(5) Uani 1 1 d .
H5 H 0.6323 0.9697 1.4793 0.084 Uiso 1 1 calc R
C13 C 0.68297(17) 0.80976(8) 0.78829(19) 0.0627(5) Uani 1 1 d .
H13A H 0.6150 0.8240 0.7045 0.075 Uiso 1 1 calc R
H13B H 0.6439 0.7747 0.8233 0.075 Uiso 1 1 calc R
C5 C 0.5135(2) 0.95495(8) 1.2778(2) 0.0727(5) Uani 1 1 d .
H1 H 0.4464 0.9833 1.2891 0.087 Uiso 1 1 calc R
C12 C 1.0323(3) 0.97736(8) 0.7355(2) 0.0745(6) Uani 1 1 d .
H9 H 1.0504 1.0005 0.6556 0.089 Uiso 1 1 calc R
C10 C 1.1201(2) 0.93002(8) 0.9625(2) 0.0657(5) Uani 1 1 d .
H7 H 1.1948 0.9200 1.0379 0.079 Uiso 1 1 calc R
C11 C 1.1458(2) 0.96429(8) 0.8441(2) 0.0718(5) Uani 1 1 d .
H8 H 1.2379 0.9782 0.8380 0.086 Uiso 1 1 calc R
C18 C 1.1523(2) 0.61349(7) 0.9060(2) 0.0699(5) Uani 1 1 d .
H18A H 1.0775 0.6028 0.9640 0.105 Uiso 1 1 calc R
H18B H 1.2261 0.5847 0.9162 0.105 Uiso 1 1 calc R
H18C H 1.1123 0.6172 0.8013 0.105 Uiso 1 1 calc R
C19 C 1.2759(2) 0.66395(9) 1.1310(2) 0.0781(6) Uani 1 1 d .
H19A H 1.3199 0.6992 1.1678 0.117 Uiso 1 1 calc R
H19B H 1.3466 0.6340 1.1439 0.117 Uiso 1 1 calc R
H19C H 1.1983 0.6548 1.1867 0.117 Uiso 1 1 calc R
C17 C 1.3369(2) 0.68785(9) 0.8745(3) 0.0821(6) Uani 1 1 d .
H17A H 1.2996 0.6895 0.7686 0.123 Uiso 1 1 calc R
H17B H 1.4142 0.6606 0.8903 0.123 Uiso 1 1 calc R
H17C H 1.3724 0.7247 0.9080 0.123 Uiso 1 1 calc R
N4 N 0.92457(14) 0.77239(6) 0.85296(13) 0.0519(3) Uani 1 1 d .
H4A H 0.9226 0.7841 0.9440 0.062 Uiso 1 1 calc R
N5 N 1.10563(13) 0.71425(6) 0.95486(13) 0.0498(3) Uani 1 1 d .
H5A H 1.0930 0.7305 1.0384 0.060 Uiso 1 1 calc R
N3 N 0.69638(13) 0.85180(6) 0.91173(14) 0.0487(3) Uani 1 1 d .
O1 O 1.02796(11) 0.71246(4) 0.70080(10) 0.0474(3) Uani 1 1 d .
C8 C 0.87338(17) 0.92610(6) 0.85333(16) 0.0489(4) Uani 1 1 d .
C1 C 0.59203(15) 0.88358(7) 1.13612(17) 0.0489(4) Uani 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
O1 C15 N5 123.84(13)
O1 C15 N4 121.77(12)
N5 C15 N4 114.38(11)
N5 C16 C18 110.59(13)
N5 C16 C17 110.31(14)
C18 C16 C17 110.62(16)
N5 C16 C19 105.94(13)
C18 C16 C19 108.87(15)
C17 C16 C19 110.39(15)
C1 N1 C5 116.90(15)
C10 C9 C8 119.38(16)
N3 C7 C8 115.48(12)
C12 N2 C8 116.92(15)
N4 C14 C13 109.98(13)
C3 C2 C1 119.48(16)
N3 C6 C1 111.96(13)
C4 C3 C2 118.92(17)
C5 C4 C3 118.26(17)
N3 C13 C14 113.26(13)
N1 C5 C4 124.29(17)
N2 C12 C11 124.30(17)
C9 C10 C11 118.84(17)
C12 C11 C10 118.22(18)
C15 N4 C14 122.85(11)
C15 N5 C16 126.40(12)
C7 N3 C6 111.25(13)
C7 N3 C13 111.81(13)
C6 N3 C13 110.55(13)
N2 C8 C9 122.35(16)
N2 C8 C7 115.61(14)
C9 C8 C7 121.94(14)
N1 C1 C2 122.14(15)
N1 C1 C6 116.52(14)
C2 C1 C6 121.34(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C15 O1 1.2407(15)
C15 N5 1.3440(17)
C15 N4 1.3492(18)
C16 N5 1.4673(19)
C16 C18 1.518(2)
C16 C17 1.520(2)
C16 C19 1.522(2)
N1 C1 1.336(2)
N1 C5 1.341(2)
C9 C10 1.373(2)
C9 C8 1.381(2)
C7 N3 1.464(2)
C7 C8 1.502(2)
N2 C12 1.336(3)
N2 C8 1.340(2)
C14 N4 1.4430(18)
C14 C13 1.508(2)
C2 C3 1.376(2)
C2 C1 1.378(2)
C6 N3 1.469(2)
C6 C1 1.502(2)
C3 C4 1.364(3)
C4 C5 1.363(3)
C13 N3 1.470(2)
C12 C11 1.367(3)
C10 C11 1.375(3)
