#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214145.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_7214145
loop_
_publ_author_name
'Wang, Jin-Hua'
'Tang, Gui-Mei'
'Wang, Yong-Tao'
'Qin, Ting-Xiao'
'Ng, Seik Weng'
_publ_section_title
;
 Metal-directed assembly of coordination polymers with the versatile
 ligand 2-(1H-benzotriazol-1-yl) acetic acid: from discrete structures to
 two-dimensional networks
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2660
_journal_paper_doi               10.1039/c3ce42099j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'Mn (H2 O)2 (C8 H6 N3 O2)2'
_chemical_formula_sum            'C16 H16 Mn N6 O6'
_chemical_formula_weight         443.29
_chemical_name_systematic
; 
 ? 
;
_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                 90.037(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.2735(18)
_cell_length_b                   7.0113(8)
_cell_length_c                   7.9722(9)
_cell_measurement_reflns_used    2487
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.576
_cell_measurement_theta_min      2.5034
_cell_volume                     909.61(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8007
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.8007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²+0.2737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                1786
_reflns_number_total             2085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42099j.txt
_cod_data_source_block           compound_8
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214145
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
Mn1 Mn 0.5000 0.5000 0.5000 0.02474(14) Uani 1 2 d S
O1 O 0.58531(12) 0.5437(3) 0.7025(2) 0.0322(4) Uani 1 1 d .
O2 O 0.51631(10) 0.7181(3) 0.8897(2) 0.0324(4) Uani 1 1 d .
O1W O 0.39929(11) 0.6080(3) 0.6582(3) 0.0351(5) Uani 1 1 d .
H1 H 0.3678 0.6762 0.6001 0.053 Uiso 1 1 d R
H2 H 0.4189 0.6732 0.7371 0.053 Uiso 1 1 d R
N1 N 0.72673(14) 0.5551(3) 0.8813(3) 0.0336(5) Uani 1 1 d .
N2 N 0.73932(16) 0.3634(3) 0.8769(4) 0.0448(6) Uani 1 1 d .
N3 N 0.80867(16) 0.3296(4) 0.7996(4) 0.0503(7) Uani 1 1 d .
C1 C 0.57911(15) 0.6313(3) 0.8399(3) 0.0249(5) Uani 1 1 d .
C2 C 0.65311(16) 0.6316(4) 0.9553(3) 0.0351(6) Uani 1 1 d .
H2A H 0.6638 0.7616 0.9907 0.042 Uiso 1 1 calc R
H2B H 0.6400 0.5579 1.0547 0.042 Uiso 1 1 calc R
C3 C 0.78901(16) 0.6476(4) 0.8027(3) 0.0313(6) Uani 1 1 d .
C4 C 0.80599(18) 0.8401(4) 0.7747(4) 0.0411(7) Uani 1 1 d .
H4 H 0.7703 0.9362 0.8089 0.049 Uiso 1 1 calc R
C5 C 0.8776(2) 0.8787(5) 0.6948(4) 0.0483(8) Uani 1 1 d .
H5 H 0.8915 1.0054 0.6750 0.058 Uiso 1 1 calc R
C6 C 0.9321(2) 0.7338(6) 0.6401(5) 0.0546(9) Uani 1 1 d .
H6 H 0.9800 0.7669 0.5836 0.066 Uiso 1 1 calc R
C7 C 0.9149(2) 0.5453(5) 0.6698(5) 0.0512(9) Uani 1 1 d .
H7 H 0.9510 0.4495 0.6369 0.061 Uiso 1 1 calc R
C8 C 0.84159(19) 0.5027(4) 0.7509(4) 0.0389(7) 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'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O1 179.999(1) . 3_666
O1 Mn1 O2 84.56(7) . 2_646
O1 Mn1 O2 95.44(7) 3_666 2_646
O1 Mn1 O2 95.44(7) . 4_575
O1 Mn1 O2 84.56(7) 3_666 4_575
O2 Mn1 O2 180.0 2_646 4_575
O1 Mn1 O1W 90.07(7) . .
O1 Mn1 O1W 89.93(7) 3_666 .
O2 Mn1 O1W 89.42(7) 2_646 .
O2 Mn1 O1W 90.59(7) 4_575 .
O1 Mn1 O1W 89.93(7) . 3_666
O1 Mn1 O1W 90.07(7) 3_666 3_666
O2 Mn1 O1W 90.58(7) 2_646 3_666
O2 Mn1 O1W 89.41(7) 4_575 3_666
O1W Mn1 O1W 179.998(1) . 3_666
C1 O1 Mn1 132.08(17) . .
C1 O2 Mn1 131.84(16) . 2_656
Mn1 O1W H1 109.5 . .
Mn1 O1W H2 109.5 . .
H1 O1W H2 109.5 . .
C3 N1 N2 110.4(2) . .
C3 N1 C2 129.3(2) . .
N2 N1 C2 120.3(2) . .
N3 N2 N1 108.7(2) . .
N2 N3 C8 108.0(2) . .
O2 C1 O1 125.3(2) . .
O2 C1 C2 117.0(2) . .
O1 C1 C2 117.7(2) . .
N1 C2 C1 114.3(2) . .
N1 C2 H2A 108.7 . .
C1 C2 H2A 108.7 . .
N1 C2 H2B 108.7 . .
C1 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
N1 C3 C8 104.4(2) . .
N1 C3 C4 133.2(3) . .
C8 C3 C4 122.5(3) . .
C5 C4 C3 116.0(3) . .
C5 C4 H4 122.0 . .
C3 C4 H4 122.0 . .
C4 C5 C6 122.7(3) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C7 C6 C5 120.6(3) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 117.6(3) . .
C6 C7 H7 121.2 . .
C8 C7 H7 121.2 . .
N3 C8 C7 130.7(3) . .
N3 C8 C3 108.6(3) . .
C7 C8 C3 120.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1507(19) .
Mn1 O1 2.1507(19) 3_666
Mn1 O2 2.1798(18) 2_646
Mn1 O2 2.1799(18) 4_575
Mn1 O1W 2.2029(18) .
Mn1 O1W 2.2029(18) 3_666
O1 C1 1.259(3) .
O2 C1 1.254(3) .
O2 Mn1 2.1799(18) 2_656
O1W H1 0.8400 .
O1W H2 0.8400 .
N1 C3 1.357(4) .
N1 N2 1.360(3) .
N1 C2 1.439(3) .
N2 N3 1.308(4) .
N3 C8 1.382(4) .
C1 C2 1.515(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.391(4) .
C3 C4 1.396(4) .
C4 C5 1.356(4) .
C4 H4 0.9300 .
C5 C6 1.418(5) .
C5 H5 0.9300 .
C6 C7 1.372(5) .
C6 H6 0.9300 .
C7 C8 1.390(5) .
C7 H7 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1w H1 N2 0.84 2.19 2.894(3) 141.3 2_656
O1w H2 O2 0.84 2.02 2.761(3) 146.3 .
