#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:23:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179628 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/92/4509256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509256
loop_
_publ_author_name
'Sun, Qian'
'Yue, Qi'
'Zhang, Jian-Yong'
'Wang, Li'
'Li, Xue'
'Gao, En-Qing'
_publ_section_title
;
 Hydrothermal Synthesis, Structures, and Properties of Manganese(II) and
 Zinc(II) Coordination Polymers with Different Phenylenediacrylates
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2310
_journal_paper_doi               10.1021/cg8011266
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C27 H27 Mn N3 O7'
_chemical_formula_weight         560.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.31(3)
_cell_angle_beta                 111.39(3)
_cell_angle_gamma                99.49(3)
_cell_formula_units_Z            2
_cell_length_a                   10.631(2)
_cell_length_b                   11.318(2)
_cell_length_c                   13.004(3)
_cell_measurement_reflns_used    12533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.27
_cell_measurement_theta_min      2.78
_cell_volume                     1300.3(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6043
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.8964
_exptl_absorpt_correction_T_min  0.8502
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0509
_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)+(0.0484P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                3393
_reflns_number_total             5018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8011266sup4.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1300.3(5)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4509256
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.65005(5) 0.32661(4) 0.35871(4) 0.04123(17) Uani 1 1 d .
O1 O 0.4936(2) 0.3810(2) 0.24026(19) 0.0504(5) Uani 1 1 d .
O2 O 0.5954(2) 0.4369(3) 0.1332(2) 0.0696(7) Uani 1 1 d .
O3 O 0.7299(2) 0.51329(19) 0.50846(18) 0.0530(6) Uani 1 1 d .
O4 O 0.9519(2) 0.5323(2) 0.6236(2) 0.0602(6) Uani 1 1 d .
O5 O 0.8211(2) 0.2755(2) 0.4788(2) 0.0709(8) Uani 1 1 d D
H5W2 H 0.889(3) 0.349(2) 0.513(4) 0.106 Uiso 1 1 d D
H5W1 H 0.854(4) 0.213(2) 0.458(4) 0.106 Uiso 1 1 d D
O6 O 0.7666(2) 0.3394(2) 0.2552(2) 0.0561(6) Uani 1 1 d D
H6W2 H 0.722(3) 0.377(3) 0.215(3) 0.084 Uiso 1 1 d D
H6W1 H 0.8540(19) 0.379(3) 0.289(3) 0.078(13) Uiso 1 1 d D
O7 O 0.1254(4) -0.0424(3) 0.5910(3) 0.1009(10) Uani 1 1 d .
C1 C 0.4963(3) 0.4228(3) 0.1621(3) 0.0449(7) Uani 1 1 d .
C2 C 0.3700(3) 0.4559(3) 0.0965(3) 0.0461(7) Uani 1 1 d .
H2A H 0.3679 0.4787 0.0335 0.055 Uiso 1 1 calc R
C3 C 0.2616(3) 0.4550(3) 0.1219(3) 0.0452(7) Uani 1 1 d .
H3A H 0.2689 0.4360 0.1878 0.054 Uiso 1 1 calc R
C4 C 0.1297(3) 0.4802(3) 0.0589(3) 0.0421(7) Uani 1 1 d .
C5 C 0.0971(3) 0.4983(3) -0.0465(3) 0.0475(8) Uani 1 1 d .
H5A H 0.1621 0.4979 -0.0787 0.057 Uiso 1 1 calc R
C6 C 0.0303(3) 0.4831(3) 0.1051(3) 0.0458(7) Uani 1 1 d .
H6A H 0.0501 0.4723 0.1767 0.055 Uiso 1 1 calc R
C7 C 0.8654(3) 0.9223(3) 0.9077(3) 0.0551(9) Uani 1 1 d .
H7A H 0.7739 0.8700 0.8463 0.066 Uiso 1 1 calc R
C8 C 0.8836(3) 1.0354(3) 1.0011(3) 0.0560(9) Uani 1 1 d .
H8A H 0.8041 1.0597 1.0009 0.067 Uiso 1 1 calc R
C9 C 0.9817(3) 0.8847(3) 0.9033(3) 0.0476(8) Uani 1 1 d .
C10 C 0.9682(3) 0.7686(3) 0.8028(3) 0.0484(8) Uani 1 1 d .
H10A H 1.0495 0.7434 0.8145 0.058 Uiso 1 1 calc R
C11 C 0.8552(3) 0.6951(3) 0.6976(3) 0.0487(8) Uani 1 1 d .
H11A H 0.7744 0.7214 0.6815 0.058 Uiso 1 1 calc R
C12 C 0.8476(3) 0.5732(3) 0.6027(2) 0.0415(7) Uani 1 1 d .
C13 C 0.5829(4) 0.0308(3) 0.1578(3) 0.0650(10) Uani 1 1 d .
H13A H 0.6416 0.0755 0.1349 0.078 Uiso 1 1 calc R
C14 C 0.5297(5) -0.1067(4) 0.0982(3) 0.0773(12) Uani 1 1 d .
H14A H 0.5509 -0.1521 0.0360 0.093 Uiso 1 1 calc R
C15 C 0.4465(4) -0.1729(3) 0.1321(4) 0.0772(12) Uani 1 1 d .
H15A H 0.4099 -0.2649 0.0929 0.093 Uiso 1 1 calc R
C16 C 0.4149(4) -0.1047(3) 0.2256(3) 0.0610(10) Uani 1 1 d .
C17 C 0.4732(3) 0.0349(3) 0.2799(3) 0.0499(8) Uani 1 1 d .
C18 C 0.3316(4) -0.1647(4) 0.2697(4) 0.0833(13) Uani 1 1 d .
H18A H 0.2929 -0.2565 0.2338 0.100 Uiso 1 1 calc R
C19 C 0.3064(4) -0.0948(4) 0.3607(4) 0.0809(12) Uani 1 1 d .
H19A H 0.2531 -0.1382 0.3883 0.097 Uiso 1 1 calc R
C20 C 0.3612(4) 0.0468(3) 0.4160(3) 0.0609(9) Uani 1 1 d .
C21 C 0.4451(3) 0.1113(3) 0.3770(3) 0.0499(8) Uani 1 1 d .
C22 C 0.3359(4) 0.1260(4) 0.5103(4) 0.0741(11) Uani 1 1 d .
H22A H 0.2790 0.0872 0.5380 0.089 Uiso 1 1 calc R
C23 C 0.3948(4) 0.2595(4) 0.5607(3) 0.0680(10) Uani 1 1 d .
H23A H 0.3793 0.3129 0.6235 0.082 Uiso 1 1 calc R
C24 C 0.4782(3) 0.3154(3) 0.5175(3) 0.0534(8) Uani 1 1 d .
H24A H 0.5182 0.4071 0.5531 0.064 Uiso 1 1 calc R
C25 C 0.0535(6) 0.1564(4) 0.8222(5) 0.1096(17) Uani 1 1 d .
H25A H 0.0099 0.0784 0.8271 0.164 Uiso 1 1 calc R
H25B H -0.0145 0.2017 0.8034 0.164 Uiso 1 1 calc R
H25C H 0.1346 0.2138 0.8991 0.164 Uiso 1 1 calc R
C26 C 0.1649(7) 0.2248(4) 0.7101(5) 0.135(2) Uani 1 1 d .
H26A H 0.1927 0.1897 0.6468 0.203 Uiso 1 1 calc R
H26B H 0.2479 0.2853 0.7843 0.203 Uiso 1 1 calc R
H26C H 0.0989 0.2705 0.6863 0.203 Uiso 1 1 calc R
C27 C 0.0853(4) -0.0039(4) 0.6662(4) 0.0757(11) Uani 1 1 d .
H27A H 0.0396 -0.0677 0.6826 0.091 Uiso 1 1 calc R
N1 N 0.5551(3) 0.1010(2) 0.2443(2) 0.0500(7) Uani 1 1 d .
N2 N 0.5040(3) 0.2451(2) 0.4283(2) 0.0455(6) Uani 1 1 d .
N3 N 0.0988(3) 0.1198(3) 0.7288(3) 0.0698(9) 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
O3 Mn1 O1 93.53(9) . .
O3 Mn1 O6 106.99(10) . .
O1 Mn1 O6 86.99(9) . .
O3 Mn1 O5 86.14(9) . .
O1 Mn1 O5 176.78(9) . .
O6 Mn1 O5 90.04(10) . .
O3 Mn1 N2 90.59(9) . .
O1 Mn1 N2 95.31(9) . .
O6 Mn1 N2 162.12(9) . .
O5 Mn1 N2 87.90(10) . .
O3 Mn1 N1 160.45(10) . .
O1 Mn1 N1 97.75(9) . .
O6 Mn1 N1 89.56(10) . .
O5 Mn1 N1 83.46(9) . .
N2 Mn1 N1 72.56(10) . .
C1 O1 Mn1 131.2(2) . .
C12 O3 Mn1 132.37(19) . .
Mn1 O5 H5W2 99(3) . .
Mn1 O5 H5W1 128(3) . .
H5W2 O5 H5W1 108(3) . .
Mn1 O6 H6W2 100(3) . .
Mn1 O6 H6W1 122(3) . .
H6W2 O6 H6W1 110(3) . .
O2 C1 O1 125.4(3) . .
O2 C1 C2 116.6(3) . .
O1 C1 C2 118.0(3) . .
C3 C2 C1 124.0(3) . .
C3 C2 H2A 118.0 . .
C1 C2 H2A 118.0 . .
C2 C3 C4 127.9(3) . .
C2 C3 H3A 116.1 . .
C4 C3 H3A 116.1 . .
C5 C4 C6 117.6(3) . .
C5 C4 C3 123.2(3) . .
C6 C4 C3 119.2(3) . .
C6 C5 C4 121.3(3) 2_565 .
C6 C5 H5A 119.3 2_565 .
C4 C5 H5A 119.3 . .
C5 C6 C4 121.1(3) 2_565 .
C5 C6 H6A 119.5 2_565 .
C4 C6 H6A 119.5 . .
C8 C7 C9 120.8(3) . .
C8 C7 H7A 119.6 . .
C9 C7 H7A 119.6 . .
C7 C8 C9 121.7(3) . 2_777
C7 C8 H8A 119.1 . .
C9 C8 H8A 119.1 2_777 .
C7 C9 C8 117.5(3) . 2_777
C7 C9 C10 122.8(3) . .
C8 C9 C10 119.8(3) 2_777 .
C11 C10 C9 127.9(3) . .
C11 C10 H10A 116.1 . .
C9 C10 H10A 116.1 . .
C10 C11 C12 124.5(3) . .
C10 C11 H11A 117.7 . .
C12 C11 H11A 117.7 . .
O4 C12 O3 124.5(3) . .
O4 C12 C11 119.2(3) . .
O3 C12 C11 116.1(3) . .
N1 C13 C14 123.8(4) . .
N1 C13 H13A 118.1 . .
C14 C13 H13A 118.1 . .
C15 C14 C13 118.7(4) . .
C15 C14 H14A 120.6 . .
C13 C14 H14A 120.6 . .
C14 C15 C16 120.6(3) . .
C14 C15 H15A 119.7 . .
C16 C15 H15A 119.7 . .
C15 C16 C17 116.3(4) . .
C15 C16 C18 125.0(4) . .
C17 C16 C18 118.6(4) . .
N1 C17 C16 122.8(3) . .
N1 C17 C21 118.0(3) . .
C16 C17 C21 119.2(3) . .
C19 C18 C16 122.6(4) . .
C19 C18 H18A 118.7 . .
C16 C18 H18A 118.7 . .
C18 C19 C20 120.2(4) . .
C18 C19 H19A 119.9 . .
C20 C19 H19A 119.9 . .
C21 C20 C22 117.3(3) . .
C21 C20 C19 119.7(4) . .
C22 C20 C19 123.0(4) . .
N2 C21 C20 122.6(3) . .
N2 C21 C17 117.8(3) . .
C20 C21 C17 119.6(3) . .
C23 C22 C20 119.6(4) . .
C23 C22 H22A 120.2 . .
C20 C22 H22A 120.2 . .
C22 C23 C24 119.3(4) . .
C22 C23 H23A 120.4 . .
C24 C23 H23A 120.4 . .
N2 C24 C23 123.3(3) . .
N2 C24 H24A 118.3 . .
C23 C24 H24A 118.3 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C26 H26A 109.5 . .
N3 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N3 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O7 C27 N3 126.8(4) . .
O7 C27 H27A 116.6 . .
N3 C27 H27A 116.6 . .
C13 N1 C17 117.7(3) . .
C13 N1 Mn1 126.7(2) . .
C17 N1 Mn1 115.2(2) . .
C24 N2 C21 117.9(3) . .
C24 N2 Mn1 125.9(2) . .
C21 N2 Mn1 116.1(2) . .
C27 N3 C26 121.3(4) . .
C27 N3 C25 122.4(4) . .
C26 N3 C25 116.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.112(2) .
Mn1 O1 2.148(2) .
Mn1 O6 2.157(2) .
Mn1 O5 2.226(2) .
Mn1 N2 2.277(3) .
Mn1 N1 2.301(3) .
O1 C1 1.262(4) .
O2 C1 1.244(4) .
O3 C12 1.257(3) .
O4 C12 1.244(3) .
O5 H5W2 0.852(18) .
O5 H5W1 0.849(18) .
O6 H6W2 0.851(17) .
O6 H6W1 0.832(18) .
O7 C27 1.188(5) .
C1 C2 1.487(4) .
C2 C3 1.308(4) .
C2 H2A 0.9300 .
C3 C4 1.472(4) .
C3 H3A 0.9300 .
C4 C5 1.380(4) .
C4 C6 1.393(4) .
C5 C6 1.381(4) 2_565
C5 H5A 0.9300 .
C6 C5 1.381(4) 2_565
C6 H6A 0.9300 .
C7 C8 1.368(4) .
C7 C9 1.386(4) .
C7 H7A 0.9300 .
C8 C9 1.394(4) 2_777
C8 H8A 0.9300 .
C9 C8 1.394(4) 2_777
C9 C10 1.456(4) .
C10 C11 1.314(4) .
C10 H10A 0.9300 .
C11 C12 1.482(4) .
C11 H11A 0.9300 .
C13 N1 1.309(4) .
C13 C14 1.391(5) .
C13 H13A 0.9300 .
C14 C15 1.351(6) .
C14 H14A 0.9300 .
C15 C16 1.396(5) .
C15 H15A 0.9300 .
C16 C17 1.414(4) .
C16 C18 1.415(6) .
C17 N1 1.356(4) .
C17 C21 1.439(5) .
C18 C19 1.334(6) .
C18 H18A 0.9300 .
C19 C20 1.431(5) .
C19 H19A 0.9300 .
C20 C21 1.395(5) .
C20 C22 1.405(5) .
C21 N2 1.358(4) .
C22 C23 1.356(5) .
C22 H22A 0.9300 .
C23 C24 1.383(5) .
C23 H23A 0.9300 .
C24 N2 1.322(4) .
C24 H24A 0.9300 .
C25 N3 1.428(5) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 N3 1.417(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N3 1.319(5) .
C27 H27A 0.9300 .
