#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180448 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/17/7211705.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_7211705
loop_
_publ_author_name
'Wang, Duo-Zhi'
'Hu, Tong-Liang'
'Zhao, Jiong-Peng'
'Bu, Xian-He'
_publ_section_title
;
 Metal--organic coordination architectures of bis(1,2,4-triazole) ligands
 bearing different spacers: syntheses, structures and luminescent
 properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3587
_journal_paper_doi               10.1039/b913147g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C36 H48 Cl2 Mn N12 O8'
_chemical_formula_weight         902.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 98.827(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.324(3)
_cell_length_b                   15.989(5)
_cell_length_c                   15.217(5)
_cell_measurement_reflns_used    1425
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.55
_cell_volume                     2241.7(12)
_computing_cell_refinement       'Bruker SMART'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5620
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.7837
_exptl_absorpt_correction_T_min  0.7430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0675
_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)+(0.1294P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                1353
_reflns_number_total             2020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913147g.txt
_cod_data_source_block           3
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7211705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
C1 C 0.5844(5) 0.6635(3) 0.1237(3) 0.0444(11) Uani 1 1 d .
H1 H 0.4920 0.6634 0.1396 0.053 Uiso 1 1 calc R
C2 C 0.7704(5) 0.6333(3) 0.0703(3) 0.0541(13) Uani 1 1 d .
H2A H 0.8334 0.6050 0.0388 0.065 Uiso 1 1 calc R
C3 C 0.6743(5) 0.7990(3) 0.2003(3) 0.0531(12) Uani 1 1 d .
H3A H 0.5752 0.8061 0.2110 0.064 Uiso 1 1 calc R
H3B H 0.6985 0.8466 0.1659 0.064 Uiso 1 1 calc R
C4 C 0.7743(5) 0.7978(2) 0.2885(3) 0.0451(11) Uani 1 1 d .
C5 C 0.7834(7) 0.7286(3) 0.3440(4) 0.0805(19) Uani 1 1 d .
H5 H 0.7300 0.6809 0.3257 0.097 Uiso 1 1 calc R
C6 C 0.8701(8) 0.7295(3) 0.4257(4) 0.0820(19) Uani 1 1 d .
H6 H 0.8732 0.6824 0.4618 0.098 Uiso 1 1 calc R
C7 C 0.9537(5) 0.7993(3) 0.4559(3) 0.0501(12) Uani 1 1 d .
C8 C 0.9425(5) 0.8679(3) 0.4005(3) 0.0521(13) Uani 1 1 d .
H8 H 0.9947 0.9160 0.4189 0.063 Uiso 1 1 calc R
C9 C 0.8547(5) 0.8670(3) 0.3174(3) 0.0521(12) Uani 1 1 d .
H9 H 0.8507 0.9141 0.2812 0.063 Uiso 1 1 calc R
Cl1 Cl 0.67625(18) 0.5000 -0.11048(10) 0.0489(5) Uani 1 2 d S
Mn1 Mn 0.5000 0.5000 0.0000 0.0352(4) Uani 1 4 d S
N1 N 0.6834(4) 0.7218(2) 0.1475(2) 0.0439(9) Uani 1 1 d .
N2 N 0.8062(4) 0.7023(2) 0.1138(3) 0.0593(11) Uani 1 1 d .
N3 N 0.6334(4) 0.6060(2) 0.0747(2) 0.0413(9) Uani 1 1 d .
O1 O 0.5084(7) 0.0000 0.2192(4) 0.0795(17) Uani 1 2 d S
O2 O 0.7266(9) 0.5000 0.2735(5) 0.087(2) Uani 1 2 d S
O3 O 0.7888(16) 0.5000 0.3506(17) 0.119(7) Uani 0.50 2 d SP
O4 O 0.541(3) 1.0000 0.4020(7) 0.138(7) Uani 0.50 2 d SP
O3' O 0.8157(11) 0.5000 0.4435(9) 0.066(3) Uani 0.50 2 d SP
O4' O 0.516(4) 0.9658(11) 0.342(3) 0.24(2) Uani 0.25 1 d P
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'
Cl Cl 0.1484 0.1585 '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
N3 C1 N1 111.2(4) . .
N3 C1 H1 124.4 . .
N1 C1 H1 124.4 . .
N2 C2 N3 114.5(4) . .
N2 C2 H2A 122.8 . .
N3 C2 H2A 122.8 . .
N1 C3 C4 113.0(3) . .
N1 C3 H3A 109.0 . .
C4 C3 H3A 109.0 . .
N1 C3 H3B 109.0 . .
C4 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C9 C4 C5 118.0(4) . .
C9 C4 C3 120.5(4) . .
C5 C4 C3 121.5(4) . .
C6 C5 C4 121.0(4) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C7 121.8(4) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C8 C7 C6 116.6(4) . .
C8 C7 C7 122.2(3) . 2_756
C6 C7 C7 121.1(3) . 2_756
C7 C8 C9 121.6(4) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C4 C9 C8 121.0(4) . .
C4 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
N3 Mn1 N3 180.00(19) 5_665 .
N3 Mn1 N3 95.08(16) 5_665 2_655
N3 Mn1 N3 84.92(16) . 2_655
N3 Mn1 N3 84.92(16) 5_665 6_565
N3 Mn1 N3 95.08(16) . 6_565
N3 Mn1 N3 180.00(16) 2_655 6_565
N3 Mn1 Cl1 91.66(10) 5_665 .
N3 Mn1 Cl1 88.34(10) . .
N3 Mn1 Cl1 91.66(10) 2_655 .
N3 Mn1 Cl1 88.34(10) 6_565 .
N3 Mn1 Cl1 88.34(10) 5_665 5_665
N3 Mn1 Cl1 91.66(10) . 5_665
N3 Mn1 Cl1 88.34(10) 2_655 5_665
N3 Mn1 Cl1 91.66(10) 6_565 5_665
Cl1 Mn1 Cl1 180.0 . 5_665
C1 N1 N2 109.1(3) . .
C1 N1 C3 129.8(4) . .
N2 N1 C3 121.1(3) . .
C2 N2 N1 102.8(4) . .
C1 N3 C2 102.5(3) . .
C1 N3 Mn1 126.2(3) . .
C2 N3 Mn1 130.7(3) . .
O2 O3 O3' 162.3(13) . .
O4' O4 O4' 62(4) . 6_575
O4 O4' O4' 58.8(17) . 6_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.309(5) .
C1 N1 1.322(5) .
C1 H1 0.9300 .
C2 N2 1.303(6) .
C2 N3 1.361(6) .
C2 H2A 0.9300 .
C3 N1 1.482(5) .
C3 C4 1.513(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C9 1.371(6) .
C4 C5 1.387(7) .
C5 C6 1.375(7) .
C5 H5 0.9300 .
C6 C7 1.398(6) .
C6 H6 0.9300 .
C7 C8 1.377(6) .
C7 C7 1.480(9) 2_756
C8 C9 1.397(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
Cl1 Mn1 2.5249(17) .
Mn1 N3 2.298(3) 5_665
Mn1 N3 2.298(3) .
Mn1 N3 2.298(3) 2_655
Mn1 N3 2.298(3) 6_565
Mn1 Cl1 2.5249(17) 5_665
N1 N2 1.361(5) .
O2 O3 1.23(2) .
O3 O3' 1.40(2) .
O4 O4' 1.06(4) .
O4 O4' 1.06(4) 6_575
O4' O4' 1.09(4) 6_575
