#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:15:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179565 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/34/4503483.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_4503483
loop_
_publ_author_name
'Bai, Zheng-Shuai'
'Qi, Zhao-Peng'
'Lu, Yi'
'Yuan, Qing'
'Sun, Wei-Yin'
_publ_section_title
;
 Novel Inorganic--Organic Hybrid Frameworks of Manganese(II): Syntheses,
 Crystal Structures, and Physical Properties
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1924
_journal_paper_doi               10.1021/cg7011952
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         '2(C19 H10 Mn N3 O4), H2 O'
_chemical_formula_sum            'C38 H22 Mn2 N6 O9'
_chemical_formula_weight         816.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.127(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8158(12)
_cell_length_b                   20.105(2)
_cell_length_c                   16.1008(19)
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.31
_cell_volume                     3175.2(6)
_computing_cell_refinement       'Saintplus (Bruker.2000)'
_computing_data_collection       'Smart (Bruker,2000)'
_computing_data_reduction        'Saintplus (Bruker.2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex. CCD'
_diffrn_measurement_method       'omega and phi 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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS (Bruker,2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0335
_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)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2312
_reflns_number_total             2787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7011952-file003.cif
_cod_data_source_block           1
_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        3175.3(7)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4503483
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.47756(3) -0.080724(16) -0.13858(2) 0.02021(13) Uani 1 1 d .
O1 O 0.83570(17) -0.02155(10) -0.27611(10) 0.0410(5) Uani 1 1 d .
O1W O 0.5000 -0.1184(2) 0.2500 0.0904(16) Uani 1 2 d S
H1WA H 0.507(5) -0.0952(18) 0.214(2) 0.095(16) Uiso 1 1 d .
O2 O 0.63249(15) -0.06312(7) -0.24587(9) 0.0234(4) Uani 1 1 d .
O3 O 0.57392(16) -0.03045(8) 0.11615(9) 0.0289(4) Uani 1 1 d .
O4 O 0.47779(16) -0.08368(8) 0.00626(10) 0.0288(4) Uani 1 1 d .
N1 N 0.67981(18) -0.04889(9) -0.08698(10) 0.0187(4) Uani 1 1 d .
N2 N 0.5724(2) -0.18824(10) -0.14929(12) 0.0296(5) Uani 1 1 d .
N3 N 0.3101(2) -0.16068(10) -0.11648(12) 0.0280(5) Uani 1 1 d .
C1 C 0.7847(2) -0.03589(10) -0.13530(13) 0.0176(5) Uani 1 1 d .
C2 C 0.9111(2) -0.01894(10) -0.10397(12) 0.0174(5) Uani 1 1 d .
H2 H 0.9826 -0.0129 -0.1395 0.021 Uiso 1 1 calc R
C3 C 0.9328(2) -0.01076(10) -0.01827(13) 0.0180(5) Uani 1 1 d .
C4 C 0.8222(2) -0.02226(11) 0.03118(13) 0.0206(5) Uani 1 1 d .
H4 H 0.8312 -0.0169 0.0885 0.025 Uiso 1 1 calc R
C5 C 0.6994(2) -0.04166(10) -0.00498(13) 0.0189(5) Uani 1 1 d .
C6 C 0.7502(2) -0.03993(11) -0.22806(13) 0.0215(5) Uani 1 1 d .
C7 C 0.5732(2) -0.05372(11) 0.04331(14) 0.0228(5) Uani 1 1 d .
C8 C 0.6989(3) -0.20298(13) -0.16700(16) 0.0371(7) Uani 1 1 d .
H8 H 0.7591 -0.1679 -0.1745 0.045 Uiso 1 1 calc R
C9 C 0.7487(3) -0.26726(14) -0.17528(17) 0.0443(7) Uani 1 1 d .
H9 H 0.8393 -0.2746 -0.1876 0.053 Uiso 1 1 calc R
C10 C 0.6627(3) -0.31886(14) -0.16505(18) 0.0475(8) Uani 1 1 d .
H10 H 0.6932 -0.3624 -0.1707 0.057 Uiso 1 1 calc R
C11 C 0.5276(3) -0.30625(13) -0.14589(17) 0.0418(7) Uani 1 1 d .
C12 C 0.4859(3) -0.23993(12) -0.13856(14) 0.0303(6) Uani 1 1 d .
C13 C 0.4303(4) -0.35749(14) -0.1361(2) 0.0564(9) Uani 1 1 d .
H13 H 0.4572 -0.4015 -0.1424 0.068 Uiso 1 1 calc R
C14 C 0.3007(4) -0.34446(14) -0.1182(2) 0.0537(9) Uani 1 1 d .
H14 H 0.2401 -0.3794 -0.1113 0.064 Uiso 1 1 calc R
C15 C 0.2549(3) -0.27772(13) -0.10953(16) 0.0370(7) Uani 1 1 d .
C16 C 0.3471(3) -0.22522(12) -0.12085(14) 0.0291(6) Uani 1 1 d .
C17 C 0.1223(3) -0.26188(15) -0.09254(17) 0.0480(8) Uani 1 1 d .
H17 H 0.0586 -0.2953 -0.0844 0.058 Uiso 1 1 calc R
C18 C 0.0853(3) -0.19665(14) -0.08778(18) 0.0448(7) Uani 1 1 d .
H18 H -0.0037 -0.1850 -0.0761 0.054 Uiso 1 1 calc R
C19 C 0.1825(3) -0.14772(13) -0.10059(16) 0.0373(7) Uani 1 1 d .
H19 H 0.1557 -0.1034 -0.0977 0.045 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
O2 Mn1 N1 133.79(6) 2_654 .
O2 Mn1 O3 82.57(6) 2_654 5_655
N1 Mn1 O3 82.01(6) . 5_655
O2 Mn1 O4 148.51(6) 2_654 .
N1 Mn1 O4 70.44(6) . .
O3 Mn1 O4 82.02(6) 5_655 .
O2 Mn1 N3 84.90(6) 2_654 .
N1 Mn1 N3 140.06(7) . .
O3 Mn1 N3 118.69(6) 5_655 .
O4 Mn1 N3 78.74(6) . .
O2 Mn1 N2 105.94(6) 2_654 .
N1 Mn1 N2 86.67(7) . .
O3 Mn1 N2 168.66(6) 5_655 .
O4 Mn1 N2 93.66(6) . .
N3 Mn1 N2 70.29(7) . .
O2 Mn1 O2 70.09(7) 2_654 .
N1 Mn1 O2 68.92(6) . .
O3 Mn1 O2 96.82(5) 5_655 .
O4 Mn1 O2 139.08(5) . .
N3 Mn1 O2 133.48(6) . .
N2 Mn1 O2 79.53(6) . .
C6 O2 Mn1 132.96(14) . 2_654
C6 O2 Mn1 119.58(13) . .
Mn1 O2 Mn1 106.94(6) 2_654 .
C7 O3 Mn1 120.49(14) . 5_655
C7 O4 Mn1 116.03(13) . .
C5 N1 C1 117.86(19) . .
C5 N1 Mn1 119.75(14) . .
C1 N1 Mn1 122.39(14) . .
C8 N2 C12 117.0(2) . .
C8 N2 Mn1 126.74(17) . .
C12 N2 Mn1 116.20(16) . .
C19 N3 C16 117.5(2) . .
C19 N3 Mn1 125.07(17) . .
C16 N3 Mn1 117.45(17) . .
N1 C1 C2 122.83(19) . .
N1 C1 C6 114.30(19) . .
C2 C1 C6 122.86(19) . .
C1 C2 C3 119.8(2) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C4 C3 C2 116.9(2) . .
C4 C3 C3 121.4(2) . 5_755
C2 C3 C3 121.6(2) . 5_755
C5 C4 C3 119.70(19) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 122.8(2) . .
N1 C5 C7 113.7(2) . .
C4 C5 C7 123.48(19) . .
O1 C6 O2 127.6(2) . .
O1 C6 C1 118.2(2) . .
O2 C6 C1 114.17(19) . .
O4 C7 O3 127.0(2) . .
O4 C7 C5 116.63(19) . .
O3 C7 C5 116.3(2) . .
N2 C8 C9 124.5(3) . .
N2 C8 H8 117.7 . .
C9 C8 H8 117.7 . .
C10 C9 C8 118.6(3) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
C9 C10 C11 119.4(3) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C10 C11 C12 118.3(3) . .
C10 C11 C13 122.8(3) . .
C12 C11 C13 118.8(3) . .
N2 C12 C11 122.2(2) . .
N2 C12 C16 118.1(2) . .
C11 C12 C16 119.7(2) . .
C14 C13 C11 122.0(3) . .
C14 C13 H13 119.0 . .
C11 C13 H13 119.0 . .
C13 C14 C15 120.7(3) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C17 C15 C16 118.0(3) . .
C17 C15 C14 122.8(3) . .
C16 C15 C14 119.2(3) . .
N3 C16 C15 122.6(2) . .
N3 C16 C12 117.9(2) . .
C15 C16 C12 119.5(2) . .
C18 C17 C15 119.3(3) . .
C18 C17 H17 120.4 . .
C15 C17 H17 120.4 . .
C17 C18 C19 119.1(3) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
N3 C19 C18 123.5(3) . .
N3 C19 H19 118.2 . .
C18 C19 H19 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.1456(15) 2_654
Mn1 N1 2.2178(18) .
Mn1 O3 2.3228(17) 5_655
Mn1 O4 2.3328(17) .
Mn1 N3 2.336(2) .
Mn1 N2 2.362(2) .
Mn1 O2 2.3700(15) .
O1 C6 1.220(3) .
O1W H1WA 0.74(3) .
O2 C6 1.269(3) .
O2 Mn1 2.1456(15) 2_654
O3 C7 1.262(3) .
O3 Mn1 2.3228(17) 5_655
O4 C7 1.247(3) .
N1 C5 1.335(3) .
N1 C1 1.339(3) .
N2 C8 1.319(3) .
N2 C12 1.357(3) .
N3 C19 1.313(3) .
N3 C16 1.350(3) .
C1 C2 1.365(3) .
C1 C6 1.521(3) .
C2 C3 1.398(3) .
C2 H2 0.9300 .
C3 C4 1.389(3) .
C3 C3 1.489(4) 5_755
C4 C5 1.375(3) .
C4 H4 0.9300 .
C5 C7 1.507(3) .
C8 C9 1.390(4) .
C8 H8 0.9300 .
C9 C10 1.352(4) .
C9 H9 0.9300 .
C10 C11 1.396(4) .
C10 H10 0.9300 .
C11 C12 1.401(3) .
C11 C13 1.417(4) .
C12 C16 1.433(4) .
C13 C14 1.340(4) .
C13 H13 0.9300 .
C14 C15 1.424(4) .
C14 H14 0.9300 .
C15 C17 1.377(4) .
C15 C16 1.407(4) .
C17 C18 1.364(4) .
C17 H17 0.9300 .
C18 C19 1.391(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
