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#$Date: 2019-11-17 12:21:58 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/67/7046796.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_7046796
loop_
_publ_author_name
'Rouschmeyer, Paul'
'Guillou, Nathalie'
'Serre, Christian'
'Clavier, Gilles'
'Allain, Clémence'
'Devic, Thomas'
_publ_section_title
;
 Coordination polymers built up from an s-tetrazine derived ligand and
 rare-earth ions: from a sequential dimensional expansion to
 organic-inorganic energy transfer.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10715
_journal_page_last               10720
_journal_paper_doi               10.1039/c8dt01268g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         C6H6N4O6
_chemical_formula_sum            'C6 H6 N4 O6'
_chemical_formula_weight         230.15
_chemical_name_common            H2OTz
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-31 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.497(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6883(2)
_cell_length_b                   10.7516(5)
_cell_length_c                   8.7635(4)
_cell_measurement_reflns_used    5154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.602
_cell_measurement_theta_min      3.007
_cell_volume                     439.71(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7504
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.602
_diffrn_reflns_theta_min         3.007
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       prism
_exptl_crystal_F_000             236
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7476
_exptl_transmission_factor_min   0.6975
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0773P)²+0.0252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1784
_reflns_number_total             2491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01268g2.cif
_cod_data_source_block           H2OTz
_cod_depositor_comments
'Adding full bibliography for 7046794--7046797.cif.'
_cod_database_code               7046796
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.74253(15) 0.04851(7) 1.12587(9) 0.04166(18) Uani 1 1 d . .
H1 H 0.787(3) -0.0117(14) 1.0537(16) 0.050 Uiso 1 1 d . U
O2 O 1.11885(16) 0.14589(6) 1.03864(8) 0.04040(17) Uani 1 1 d . .
C1 C 0.92191(17) 0.14078(8) 1.12005(9) 0.03142(17) Uani 1 1 d . .
C2 C 0.8620(2) 0.24293(8) 1.22998(10) 0.03777(19) Uani 1 1 d . .
H2A H 0.669843 0.274629 1.203694 0.045 Uiso 1 1 calc R U
H2B H 0.870937 0.209355 1.333063 0.045 Uiso 1 1 calc R U
O3 O 1.06298(17) 0.34255(7) 1.22622(7) 0.03985(17) Uani 1 1 d . .
C3 C 1.02609(17) 0.42150(8) 1.10845(9) 0.03160(16) Uani 1 1 d . .
N1 N 0.80968(17) 0.40499(8) 0.99990(9) 0.03703(17) Uani 1 1 d . .
N2 N 0.78261(17) 0.48672(8) 0.88680(8) 0.03803(18) 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'
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'
H H 0.0000 0.0000 '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
O2 C1 O1 125.69(8) . .
O2 C1 C2 122.63(8) . .
O1 C1 C2 111.67(7) . .
O3 C2 C1 111.61(7) . .
C3 O3 C2 117.23(7) . .
N2 C3 N1 125.78(8) 3_767 .
N2 C3 O3 114.21(7) 3_767 .
N1 C3 O3 120.00(8) . .
N2 N1 C3 117.26(8) . .
N1 N2 C3 116.96(7) . 3_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.3047(11) .
O2 C1 1.2210(10) .
C1 C2 1.5049(12) .
C2 O3 1.4291(12) .
O3 C3 1.3347(10) .
C3 N2 1.3315(12) 3_767
C3 N1 1.3345(11) .
N1 N2 1.3215(11) .
