#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:22:15 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/02/7700253.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_7700253
loop_
_publ_author_name
'Li, Li'
'Hua, Yang'
'Li, Xiao-Nan'
'Guo, Yu'
'Zhang, Hong'
_publ_section_title
;
 Reunderstanding the photoinduced charge transfer process of ammonium
 polyoxomolybdate.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10683
_journal_page_last               10688
_journal_paper_doi               10.1039/c9dt02106j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C20 H15 N O6'
_chemical_formula_weight         365.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-01 deposited with the CCDC.    2019-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.415(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5965(14)
_cell_length_b                   12.9681(17)
_cell_length_c                   13.0204(17)
_cell_measurement_reflns_used    4175
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.26
_cell_volume                     1716.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10558
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.969
_exptl_crystal_colour            coloreless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0442
_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)+(0.0704P)²+0.4136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                2746
_reflns_number_total             3409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt02106j2.cif
_cod_data_source_block           tyr_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700253--7700255.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7700253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.02850(14) 0.05230(9) 0.12676(9) 0.0510(4) Uani 1 1 d .
H1 H 0.0084 0.0013 0.0884 0.077 Uiso 1 1 calc R
O2 O 0.23444(13) 0.23900(8) 0.46315(8) 0.0454(3) Uani 1 1 d .
H2 H 0.2475 0.2472 0.5278 0.068 Uiso 1 1 calc R
O3 O 0.16632(14) 0.49337(9) -0.03099(9) 0.0530(4) Uani 1 1 d .
O4 O 0.17979(15) 0.58271(9) 0.11775(9) 0.0540(4) Uani 1 1 d .
H3 H 0.2059 0.6288 0.0857 0.081 Uiso 1 1 calc R
O5 O 0.04043(14) 0.12177(9) -0.02659(8) 0.0518(4) Uani 1 1 d .
O6 O 0.20115(14) 0.40778(9) 0.46018(9) 0.0522(4) Uani 1 1 d .
N1 N 0.29024(14) 0.24361(13) 0.66831(11) 0.0466(4) Uani 1 1 d .
C1 C 0.14958(15) 0.40492(11) 0.12490(11) 0.0312(3) Uani 1 1 d .
C2 C 0.16650(15) 0.49731(11) 0.06193(11) 0.0353(3) Uani 1 1 d .
C3 C 0.16837(14) 0.32066(11) 0.29400(11) 0.0287(3) Uani 1 1 d .
C4 C 0.09384(14) 0.22601(11) 0.12841(11) 0.0301(3) Uani 1 1 d .
C5 C 0.12406(14) 0.22966(11) 0.23958(11) 0.0297(3) Uani 1 1 d .
H4 H 0.1145 0.1709 0.2776 0.036 Uiso 1 1 calc R
C6 C 0.10815(15) 0.31307(11) 0.07127(11) 0.0320(3) Uani 1 1 d .
H5 H 0.0901 0.3100 -0.0028 0.038 Uiso 1 1 calc R
C7 C 0.20403(15) 0.32575(11) 0.41495(11) 0.0324(3) Uani 1 1 d .
C8 C 0.17945(14) 0.40838(11) 0.23623(11) 0.0309(3) Uani 1 1 d .
H6 H 0.2070 0.4700 0.2720 0.037 Uiso 1 1 calc R
C9 C 0.05138(16) 0.12727(11) 0.07193(11) 0.0344(3) Uani 1 1 d .
C10 C 0.36434(15) 0.24886(14) 0.88931(12) 0.0392(4) Uani 1 1 d .
C11 C 0.37057(17) 0.15799(14) 0.83405(13) 0.0434(4) Uani 1 1 d .
H7 H 0.4003 0.0975 0.8714 0.052 Uiso 1 1 calc R
C12 C 0.40808(16) 0.25359(14) 1.00798(12) 0.0412(4) Uani 1 1 d .
C13 C 0.33248(18) 0.15807(15) 0.72354(14) 0.0479(4) Uani 1 1 d .
H8 H 0.3364 0.0971 0.6870 0.057 Uiso 1 1 calc R
C14 C 0.31656(19) 0.33608(15) 0.82809(14) 0.0503(4) Uani 1 1 d .
H9 H 0.3083 0.3979 0.8618 0.060 Uiso 1 1 calc R
C15 C 0.28157(19) 0.33137(16) 0.71821(14) 0.0520(5) Uani 1 1 d .
H10 H 0.2514 0.3904 0.6783 0.062 Uiso 1 1 calc R
C16 C 0.45150(19) 0.34594(16) 1.05975(15) 0.0532(5) Uani 1 1 d .
H11 H 0.4561 0.4044 1.0197 0.064 Uiso 1 1 calc R
C17 C 0.40370(19) 0.16728(17) 1.06953(14) 0.0529(5) Uani 1 1 d .
H12 H 0.3751 0.1046 1.0364 0.063 Uiso 1 1 calc R
C18 C 0.4880(2) 0.3520(2) 1.17054(16) 0.0655(6) Uani 1 1 d .
H13 H 0.5166 0.4144 1.2043 0.079 Uiso 1 1 calc R
C19 C 0.4822(2) 0.2665(2) 1.23032(15) 0.0685(7) Uani 1 1 d .
H14 H 0.5055 0.2709 1.3046 0.082 Uiso 1 1 calc R
C20 C 0.4419(2) 0.1740(2) 1.18046(16) 0.0681(6) Uani 1 1 d .
H15 H 0.4402 0.1155 1.2213 0.082 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
C9 O1 H1 109.5
C7 O2 H2 109.5
C2 O4 H3 109.5
C15 N1 C13 120.69(14)
C6 C1 C8 119.83(13)
C6 C1 C2 118.88(13)
C8 C1 C2 121.24(13)
O3 C2 O4 124.03(14)
O3 C2 C1 123.32(14)
O4 C2 C1 112.64(12)
C8 C3 C5 119.25(13)
C8 C3 C7 119.60(12)
C5 C3 C7 121.14(12)
C6 C4 C5 120.22(13)
C6 C4 C9 120.15(12)
C5 C4 C9 119.58(13)
C3 C5 C4 120.32(13)
C3 C5 H4 119.8
C4 C5 H4 119.8
C4 C6 C1 119.79(13)
C4 C6 H5 120.1
C1 C6 H5 120.1
O6 C7 O2 124.39(13)
O6 C7 C3 120.47(13)
O2 C7 C3 115.13(12)
C3 C8 C1 120.55(13)
C3 C8 H6 119.7
C1 C8 H6 119.7
O5 C9 O1 123.59(13)
O5 C9 C4 118.88(13)
O1 C9 C4 117.53(13)
C11 C10 C14 117.00(15)
C11 C10 C12 121.79(16)
C14 C10 C12 121.20(15)
C13 C11 C10 119.71(17)
C13 C11 H7 120.1
C10 C11 H7 120.1
C17 C12 C16 118.50(16)
C17 C12 C10 121.16(16)
C16 C12 C10 120.31(16)
N1 C13 C11 121.29(16)
N1 C13 H8 119.4
C11 C13 H8 119.4
C15 C14 C10 120.45(17)
C15 C14 H9 119.8
C10 C14 H9 119.8
N1 C15 C14 120.84(18)
N1 C15 H10 119.6
C14 C15 H10 119.6
C18 C16 C12 120.7(2)
C18 C16 H11 119.6
C12 C16 H11 119.6
C12 C17 C20 120.2(2)
C12 C17 H12 119.9
C20 C17 H12 119.9
C19 C18 C16 120.2(2)
C19 C18 H13 119.9
C16 C18 H13 119.9
C18 C19 C20 119.84(17)
C18 C19 H14 120.1
C20 C19 H14 120.1
C19 C20 C17 120.5(2)
C19 C20 H15 119.8
C17 C20 H15 119.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C9 1.2694(19)
O1 H1 0.8200
O2 C7 1.2841(18)
O2 H2 0.8200
O3 C2 1.2104(18)
O4 C2 1.3103(18)
O4 H3 0.8200
O5 C9 1.2570(18)
O6 C7 1.2205(18)
N1 C15 1.326(2)
N1 C13 1.329(2)
C1 C6 1.388(2)
C1 C8 1.3942(19)
C1 C2 1.491(2)
C3 C8 1.387(2)
C3 C5 1.388(2)
C3 C7 1.5135(19)
C4 C6 1.384(2)
C4 C5 1.3922(19)
C4 C9 1.4819(19)
C5 H4 0.9300
C6 H5 0.9300
C8 H6 0.9300
C10 C11 1.392(2)
C10 C14 1.394(3)
C10 C12 1.484(2)
C11 C13 1.380(2)
C11 H7 0.9300
C12 C17 1.385(3)
C12 C16 1.387(3)
C13 H8 0.9300
C14 C15 1.374(2)
C14 H9 0.9300
C15 H10 0.9300
C16 C18 1.386(3)
C16 H11 0.9300
C17 C20 1.388(3)
C17 H12 0.9300
C18 C19 1.366(3)
C18 H13 0.9300
C19 C20 1.373(4)
C19 H14 0.9300
C20 H15 0.9300
