#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:54:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207317.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_7207317
loop_
_publ_author_name
'Yang, Peng'
'He, Xiang'
'Li, Ming-Xing'
'Ye, Qiong'
'Ge, Jia-Zhen'
'Wang, Zhao-Xi'
'Zhu, Shou-Rong'
'Shao, Min'
'Cai, Hong-Ling'
_publ_section_title
;
 The first homochiral coordination polymer with temperature-independent
 piezoelectric and dielectric properties
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2398
_journal_paper_doi               10.1039/c2jm14961c
_journal_volume                  22
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_sum            'C44 H52 Mn2 N8 O12'
_chemical_formula_weight         994.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 119.155(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.756(4)
_cell_length_b                   11.090(2)
_cell_length_c                   11.085(2)
_cell_measurement_reflns_used    3708
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.60
_cell_volume                     2335.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6076
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_correction_T_min  0.8381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0276P)²+0.2027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                3480
_reflns_number_total             3666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm14961c.txt
_cod_data_source_block           100917a_0m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2335.7(8)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7207317
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'
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 1.0000 0.75381(4) 1.0000 0.03326(12) Uani 1 2 d S
Mn2 Mn 0.5000 0.76950(4) 0.5000 0.03263(12) Uani 1 2 d S
C1 C 0.87863(12) 0.5822(2) 0.9464(3) 0.0412(5) Uani 1 1 d .
C2 C 0.81137(10) 0.52110(18) 0.8400(2) 0.0358(5) Uani 1 1 d .
H2 H 0.8198 0.4888 0.7670 0.043 Uiso 1 1 calc R
C3 C 0.74787(10) 0.61178(19) 0.7712(2) 0.0345(5) Uani 1 1 d .
C4 C 0.68385(11) 0.52519(19) 0.7264(2) 0.0367(5) Uani 1 1 d .
C5 C 0.70957(12) 0.4409(2) 0.8518(3) 0.0493(6) Uani 1 1 d .
H5A H 0.7049 0.4793 0.9256 0.059 Uiso 1 1 calc R
H5B H 0.6828 0.3664 0.8266 0.059 Uiso 1 1 calc R
C6 C 0.78651(12) 0.4167(2) 0.8965(3) 0.0484(6) Uani 1 1 d .
H6A H 0.7915 0.3405 0.8593 0.058 Uiso 1 1 calc R
H6B H 0.8141 0.4136 0.9965 0.058 Uiso 1 1 calc R
C7 C 0.74720(13) 0.6811(3) 0.6515(3) 0.0598(7) Uani 1 1 d .
H7A H 0.7050 0.7285 0.6061 0.090 Uiso 1 1 calc R
H7B H 0.7486 0.6252 0.5869 0.090 Uiso 1 1 calc R
H7C H 0.7875 0.7332 0.6863 0.090 Uiso 1 1 calc R
C8 C 0.75063(13) 0.7047(2) 0.8753(3) 0.0563(7) Uani 1 1 d .
H8A H 0.7913 0.7551 0.9039 0.084 Uiso 1 1 calc R
H8B H 0.7534 0.6640 0.9542 0.084 Uiso 1 1 calc R
H8C H 0.7089 0.7535 0.8332 0.084 Uiso 1 1 calc R
C9 C 0.67015(15) 0.4494(3) 0.6002(3) 0.0646(8) Uani 1 1 d .
H9A H 0.6331 0.3927 0.5808 0.097 Uiso 1 1 calc R
H9B H 0.7122 0.4066 0.6189 0.097 Uiso 1 1 calc R
H9C H 0.6565 0.5013 0.5219 0.097 Uiso 1 1 calc R
C10 C 0.61700(11) 0.5944(2) 0.6955(3) 0.0427(5) Uani 1 1 d .
C11 C 0.97711(12) 0.8985(2) 0.7418(2) 0.0451(6) Uani 1 1 d .
H11 H 0.9813 0.9235 0.6661 0.054 Uiso 1 1 calc R
C12 C 0.93661(11) 0.9696(2) 0.7898(2) 0.0413(5) Uani 1 1 d .
C13 C 0.91221(13) 1.0836(2) 0.7365(3) 0.0529(6) Uani 1 1 d .
H13 H 0.9198 1.1152 0.6672 0.063 Uiso 1 1 calc R
C14 C 0.87645(15) 1.1489(2) 0.7884(3) 0.0640(7) Uani 1 1 d .
H14 H 0.8602 1.2261 0.7555 0.077 Uiso 1 1 calc R
C15 C 0.86500(14) 1.0991(2) 0.8892(3) 0.0567(7) Uani 1 1 d .
H15 H 0.8400 1.1410 0.9240 0.068 Uiso 1 1 calc R
C16 C 0.89130(12) 0.9863(2) 0.9371(3) 0.0463(6) Uani 1 1 d .
H16 H 0.8842 0.9534 1.0065 0.056 Uiso 1 1 calc R
C17 C 0.53457(12) 0.9169(2) 0.3010(2) 0.0453(5) Uani 1 1 d .
H17 H 0.5316 0.9472 0.2201 0.054 Uiso 1 1 calc R
C18 C 0.57938(12) 0.97436(19) 0.4334(2) 0.0406(5) Uani 1 1 d .
C19 C 0.62145(14) 1.0706(2) 0.4426(3) 0.0566(7) Uani 1 1 d .
H19 H 0.6207 1.1015 0.3639 0.068 Uiso 1 1 calc R
C20 C 0.66457(16) 1.1203(2) 0.5703(3) 0.0675(8) Uani 1 1 d .
H20 H 0.6942 1.1841 0.5794 0.081 Uiso 1 1 calc R
C21 C 0.66334(15) 1.0746(3) 0.6835(3) 0.0649(8) Uani 1 1 d .
H21 H 0.6917 1.1077 0.7705 0.078 Uiso 1 1 calc R
C22 C 0.61963(13) 0.9792(2) 0.6670(3) 0.0478(6) Uani 1 1 d .
H22 H 0.6185 0.9493 0.7443 0.057 Uiso 1 1 calc R
N1 N 1.00637(10) 0.80245(17) 0.8053(2) 0.0416(5) Uani 1 1 d .
N2 N 0.92679(10) 0.92080(18) 0.8895(2) 0.0390(4) Uani 1 1 d .
N3 N 0.49953(10) 0.82408(18) 0.29850(19) 0.0408(4) Uani 1 1 d .
N4 N 0.57865(10) 0.92737(17) 0.5445(2) 0.0391(4) Uani 1 1 d .
O1 O 0.91448(9) 0.63643(16) 0.9018(2) 0.0487(4) Uani 1 1 d .
O2 O 0.89408(9) 0.57805(18) 1.07055(18) 0.0617(5) Uani 1 1 d .
O3 O 0.58541(9) 0.64896(17) 0.58100(19) 0.0498(4) Uani 1 1 d .
O4 O 0.59781(10) 0.59461(19) 0.7842(2) 0.0705(6) Uani 1 1 d .
O5 O 1.04354(10) 0.74321(19) 0.75277(18) 0.0625(5) Uani 1 1 d .
H5 H 1.0623 0.6832 0.7996 0.094 Uiso 1 1 calc R
O6 O 0.45787(9) 0.77871(19) 0.16869(16) 0.0596(5) Uani 1 1 d .
H6 H 0.4379 0.7178 0.1737 0.089 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'
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 102.95(10) 2_757 .
O1 Mn1 N1 95.93(7) 2_757 2_757
O1 Mn1 N1 100.94(7) . 2_757
O1 Mn1 N1 100.94(7) 2_757 .
O1 Mn1 N1 95.93(7) . .
N1 Mn1 N1 152.79(10) 2_757 .
O1 Mn1 N2 90.81(7) 2_757 2_757
O1 Mn1 N2 164.55(7) . 2_757
N1 Mn1 N2 70.24(7) 2_757 2_757
N1 Mn1 N2 88.21(7) . 2_757
O1 Mn1 N2 164.55(7) 2_757 .
O1 Mn1 N2 90.81(7) . .
N1 Mn1 N2 88.21(7) 2_757 .
N1 Mn1 N2 70.24(7) . .
N2 Mn1 N2 76.56(10) 2_757 .
O3 Mn2 O3 101.04(10) . 2_656
O3 Mn2 N3 99.62(7) . 2_656
O3 Mn2 N3 99.57(7) 2_656 2_656
O3 Mn2 N3 99.57(7) . .
O3 Mn2 N3 99.62(7) 2_656 .
N3 Mn2 N3 149.61(10) 2_656 .
O3 Mn2 N4 88.98(7) . .
O3 Mn2 N4 167.06(7) 2_656 .
N3 Mn2 N4 86.65(7) 2_656 .
N3 Mn2 N4 70.36(7) . .
O3 Mn2 N4 167.06(7) . 2_656
O3 Mn2 N4 88.98(7) 2_656 2_656
N3 Mn2 N4 70.37(7) 2_656 2_656
N3 Mn2 N4 86.65(6) . 2_656
N4 Mn2 N4 82.40(10) . 2_656
O2 C1 O1 124.3(2) . .
O2 C1 C2 118.6(2) . .
O1 C1 C2 117.0(2) . .
C1 C2 C6 114.65(19) . .
C1 C2 C3 112.15(17) . .
C6 C2 C3 106.21(16) . .
C1 C2 H2 107.9 . .
C6 C2 H2 107.9 . .
C3 C2 H2 107.9 . .
C8 C3 C7 107.3(2) . .
C8 C3 C4 110.87(17) . .
C7 C3 C4 113.83(19) . .
C8 C3 C2 111.30(18) . .
C7 C3 C2 112.18(17) . .
C4 C3 C2 101.40(16) . .
C10 C4 C9 109.29(19) . .
C10 C4 C5 113.29(18) . .
C9 C4 C5 108.4(2) . .
C10 C4 C3 111.52(17) . .
C9 C4 C3 112.02(19) . .
C5 C4 C3 102.19(17) . .
C6 C5 C4 105.06(18) . .
C6 C5 H5A 110.7 . .
C4 C5 H5A 110.7 . .
C6 C5 H5B 110.7 . .
C4 C5 H5B 110.7 . .
H5A C5 H5B 108.8 . .
C5 C6 C2 106.56(18) . .
C5 C6 H6A 110.4 . .
C2 C6 H6A 110.4 . .
C5 C6 H6B 110.4 . .
C2 C6 H6B 110.4 . .
H6A C6 H6B 108.6 . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O4 C10 O3 124.4(2) . .
O4 C10 C4 118.3(2) . .
O3 C10 C4 117.2(2) . .
N1 C11 C12 118.8(2) . .
N1 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
N2 C12 C13 122.6(2) . .
N2 C12 C11 116.7(2) . .
C13 C12 C11 120.7(2) . .
C14 C13 C12 118.6(2) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C15 C14 C13 119.4(2) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C16 C15 C14 118.4(2) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
N2 C16 C15 123.6(2) . .
N2 C16 H16 118.2 . .
C15 C16 H16 118.2 . .
N3 C17 C18 118.4(2) . .
N3 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
N4 C18 C19 122.5(2) . .
N4 C18 C17 116.94(19) . .
C19 C18 C17 120.6(2) . .
C20 C19 C18 118.8(3) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
C21 C20 C19 119.2(2) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C20 C21 C22 119.1(3) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
N4 C22 C21 122.8(2) . .
N4 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
C11 N1 O5 114.07(19) . .
C11 N1 Mn1 118.50(15) . .
O5 N1 Mn1 127.24(15) . .
C12 N2 C16 117.4(2) . .
C12 N2 Mn1 114.02(14) . .
C16 N2 Mn1 126.41(16) . .
C17 N3 O6 113.75(19) . .
C17 N3 Mn2 118.07(15) . .
O6 N3 Mn2 127.51(14) . .
C22 N4 C18 117.7(2) . .
C22 N4 Mn2 126.55(16) . .
C18 N4 Mn2 115.68(15) . .
C1 O1 Mn1 131.05(18) . .
C10 O3 Mn2 131.92(16) . .
N1 O5 H5 109.5 . .
N3 O6 H6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.0900(17) 2_757
Mn1 O1 2.0900(17) .
Mn1 N1 2.2929(19) 2_757
Mn1 N1 2.2929(19) .
Mn1 N2 2.359(2) 2_757
Mn1 N2 2.359(2) .
Mn2 O3 2.1025(16) .
Mn2 O3 2.1025(16) 2_656
Mn2 N3 2.3093(19) 2_656
Mn2 N3 2.3094(19) .
Mn2 N4 2.327(2) .
Mn2 N4 2.3269(19) 2_656
C1 O2 1.248(3) .
C1 O1 1.261(3) .
C1 C2 1.520(3) .
C2 C6 1.535(3) .
C2 C3 1.573(3) .
C2 H2 0.9800 .
C3 C8 1.526(3) .
C3 C7 1.527(3) .
C3 C4 1.560(3) .
C4 C10 1.528(3) .
C4 C9 1.531(3) .
C4 C5 1.537(3) .
C5 C6 1.520(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 O4 1.241(3) .
C10 O3 1.265(3) .
C11 N1 1.265(3) .
C11 C12 1.462(3) .
C11 H11 0.9300 .
C12 N2 1.338(3) .
C12 C13 1.387(3) .
C13 C14 1.377(4) .
C13 H13 0.9300 .
C14 C15 1.373(4) .
C14 H14 0.9300 .
C15 C16 1.371(3) .
C15 H15 0.9300 .
C16 N2 1.342(3) .
C16 H16 0.9300 .
C17 N3 1.273(3) .
C17 C18 1.455(3) .
C17 H17 0.9300 .
C18 N4 1.344(3) .
C18 C19 1.377(3) .
C19 C20 1.375(4) .
C19 H19 0.9300 .
C20 C21 1.366(4) .
C20 H20 0.9300 .
C21 C22 1.375(4) .
C21 H21 0.9300 .
C22 N4 1.338(3) .
C22 H22 0.9300 .
N1 O5 1.373(2) .
N3 O6 1.369(2) .
O5 H5 0.8200 .
O6 H6 0.8200 .
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
O6 H6 O4 0.82 1.74 2.554(3) 169.7 2_656
O5 H5 O2 0.82 1.73 2.538(3) 167.1 2_757
