#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:21:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179626 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/90/4509090.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_4509090
loop_
_publ_author_name
'Wang, Chih-Chieh'
'Ke, Meu-Ju'
'Tsai, Cheng-Hsiao'
'Chen, I-Hsuan'
'Lin, Shin-I'
'Lin, Tzuen-Yeuan'
'Wu, Li-Mei'
'Lee, Gene-Hsiang'
'Sheu, Hwo-Shuenn'
'Fedorov, Vladimir E.'
_publ_section_title
;
 [M(C5O5)2(H2O)n]2−as a Building Block for Hetero- and
 Homo-bimetallic Coordination Polymers: From 1D Chains to 3D
 Supramolecular Architectures
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1013
_journal_paper_doi               10.1021/cg800827a
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C14 H28 Cu Mn N4 O16'
_chemical_formula_weight         626.88
_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                 101.104(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0699(7)
_cell_length_b                   13.0660(7)
_cell_length_c                   7.0103(4)
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.23
_cell_volume                     1174.75(11)
_computing_cell_refinement       'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11456
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.9556
_exptl_absorpt_correction_T_min  0.8032
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+0.8745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                2262
_reflns_number_total             2687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800827asup5.cif
_cod_data_source_block           ic10795
_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.

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 'not_measured' 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      P2(1)/c
_cod_database_code               4509090
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
Cu1 Cu 0.0000 0.0000 0.0000 0.03168(16) Uani 1 2 d S
Mn1 Mn 0.5000 0.5000 0.0000 0.02677(16) Uani 1 2 d S
O1 O 0.40982(14) 0.36555(14) 0.0197(3) 0.0356(5) Uani 1 1 d .
O2 O 0.21609(16) 0.48076(14) 0.0382(3) 0.0379(5) Uani 1 1 d .
O3 O 0.05345(15) 0.33260(17) 0.0573(3) 0.0459(5) Uani 1 1 d .
O4 O 0.14562(16) 0.12614(16) 0.0642(4) 0.0472(5) Uani 1 1 d .
O5 O 0.36275(15) 0.15117(14) 0.0206(3) 0.0375(5) Uani 1 1 d .
O6 O 0.5890(2) 0.47366(16) 0.2864(3) 0.0492(6) Uani 1 1 d D
H6A H 0.576(3) 0.418(2) 0.366(5) 0.074 Uiso 1 1 d D
H6B H 0.609(3) 0.532(2) 0.363(5) 0.074 Uiso 1 1 d D
O7 O 0.61558(15) 0.39548(15) -0.0980(3) 0.0358(4) Uani 1 1 d D
H7A H 0.6779(16) 0.434(2) -0.091(5) 0.054 Uiso 1 1 d D
H7B H 0.605(3) 0.373(3) -0.229(2) 0.054 Uiso 1 1 d D
O8 O 0.56922(16) 0.31193(15) -0.4688(3) 0.0396(5) Uani 1 1 d D
H8A H 0.4970(10) 0.315(3) -0.468(5) 0.059 Uiso 1 1 d D
H8B H 0.591(3) 0.2438(12) -0.487(5) 0.059 Uiso 1 1 d D
N1 N 0.07295(18) -0.0602(2) -0.2001(4) 0.0402(6) Uani 1 1 d .
H1A H 0.0327 -0.1084 -0.2693 0.048 Uiso 1 1 calc R
H1B H 0.0861 -0.0112 -0.2823 0.048 Uiso 1 1 calc R
N2 N 0.09321(19) -0.09148(19) 0.1873(4) 0.0410(6) Uani 1 1 d .
H2A H 0.1372 -0.0534 0.2736 0.049 Uiso 1 1 calc R
H2B H 0.0547 -0.1302 0.2529 0.049 Uiso 1 1 calc R
C1 C 0.32187(18) 0.32990(18) 0.0293(4) 0.0247(5) Uani 1 1 d .
C2 C 0.22771(19) 0.38588(19) 0.0388(4) 0.0273(5) Uani 1 1 d .
C3 C 0.1450(2) 0.3113(2) 0.0503(4) 0.0295(5) Uani 1 1 d .
C4 C 0.18994(19) 0.2077(2) 0.0511(4) 0.0287(5) Uani 1 1 d .
C5 C 0.29967(19) 0.22052(18) 0.0326(4) 0.0256(5) Uani 1 1 d .
C6 C 0.1712(3) -0.1058(3) -0.0976(6) 0.0600(10) Uani 1 1 d .
H6C H 0.1969 -0.1543 -0.1820 0.072 Uiso 1 1 calc R
H6D H 0.2233 -0.0527 -0.0624 0.072 Uiso 1 1 calc R
C7 C 0.1532(3) -0.1581(3) 0.0775(6) 0.0637(10) Uani 1 1 d .
H7C H 0.2196 -0.1756 0.1591 0.076 Uiso 1 1 calc R
H7D H 0.1149 -0.2210 0.0415 0.076 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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 N1 180.00(11) 3 .
N1 Cu1 N2 94.98(11) 3 .
N1 Cu1 N2 85.02(11) . .
N1 Cu1 N2 85.02(11) 3 3
N1 Cu1 N2 94.98(11) . 3
N2 Cu1 N2 180.00(17) . 3
O1 Mn1 O1 180.0 . 3_665
O1 Mn1 O6 90.81(8) . .
O1 Mn1 O6 89.19(8) 3_665 .
O1 Mn1 O6 89.19(8) . 3_665
O1 Mn1 O6 90.81(8) 3_665 3_665
O6 Mn1 O6 180.0 . 3_665
O1 Mn1 O7 86.07(7) . .
O1 Mn1 O7 93.93(7) 3_665 .
O6 Mn1 O7 85.02(9) . .
O6 Mn1 O7 94.98(9) 3_665 .
O1 Mn1 O7 93.93(7) . 3_665
O1 Mn1 O7 86.07(7) 3_665 3_665
O6 Mn1 O7 94.98(9) . 3_665
O6 Mn1 O7 85.02(9) 3_665 3_665
O7 Mn1 O7 180.00(7) . 3_665
C1 O1 Mn1 146.34(17) . .
C6 N1 Cu1 107.8(2) . .
C7 N2 Cu1 109.0(2) . .
O1 C1 C2 127.8(2) . .
O1 C1 C5 123.5(2) . .
C2 C1 C5 108.7(2) . .
O2 C2 C1 127.3(2) . .
O2 C2 C3 124.7(2) . .
C1 C2 C3 108.0(2) . .
O3 C3 C2 125.4(3) . .
O3 C3 C4 126.4(2) . .
C2 C3 C4 108.2(2) . .
O4 C4 C5 126.0(3) . .
O4 C4 C3 127.2(2) . .
C5 C4 C3 106.8(2) . .
O5 C5 C1 125.3(2) . .
O5 C5 C4 126.5(2) . .
C1 C5 C4 108.2(2) . .
C7 C6 N1 109.4(3) . .
C6 C7 N2 110.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.003(2) 3
Cu1 N1 2.003(2) .
Cu1 N2 2.005(2) .
Cu1 N2 2.005(2) 3
Mn1 O1 2.1347(17) .
Mn1 O1 2.1347(17) 3_665
Mn1 O6 2.145(2) .
Mn1 O6 2.145(2) 3_665
Mn1 O7 2.2404(19) .
Mn1 O7 2.2404(19) 3_665
O1 C1 1.254(3) .
O2 C2 1.249(3) .
O3 C3 1.239(3) .
O4 C4 1.225(3) .
O5 C5 1.239(3) .
N1 C6 1.471(4) .
N2 C7 1.482(5) .
C1 C2 1.444(3) .
C1 C5 1.459(3) .
C2 C3 1.469(3) .
C3 C4 1.474(4) .
C4 C5 1.474(3) .
C6 C7 1.463(6) .
