#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509908.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_4509908
loop_
_publ_author_name
'Mohapatra, Chandrajeet'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Two-Dimensional Homometallic- to a Three Dimensional Heterometallic
 Coordination Polymer: A Metalloligand Approach
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              406
_journal_paper_doi               10.1021/cg401698a
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C20 H24 Cu N2 O8 Sn2'
_chemical_formula_sum            'C20 H24 Cu N2 O8 Sn2'
_chemical_formula_weight         721.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.066(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   10.901(5)
_cell_length_b                   10.346(5)
_cell_length_c                   11.834(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1275.9(10)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6695
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.816417
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0309
_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)+(0.0468P)²+2.3682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                2072
_reflns_number_total             2358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401698a_si_002.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4509908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Sn1 Sn 0.23743(3) 0.84753(3) 0.65280(3) 0.01685(13) Uani 1 1 d .
Cu1 Cu 0.0000 1.0000 0.0000 0.01601(19) Uani 1 2 d S
O1 O 0.0760(3) 0.9388(3) -0.1191(2) 0.0150(6) Uani 1 1 d .
O2 O 0.2352(3) 0.8733(3) 0.4695(3) 0.0208(7) Uani 1 1 d .
O3 O 0.3654(3) 0.7040(3) 0.4731(3) 0.0229(7) Uani 1 1 d .
O4 O 0.2377(3) 0.8171(3) 0.8589(3) 0.0217(7) Uani 1 1 d .
N1 N 0.1424(3) 0.9026(3) 0.1096(3) 0.0130(7) Uani 1 1 d .
C1 C 0.1738(4) 0.8662(4) -0.0804(4) 0.0151(9) Uani 1 1 d .
C2 C 0.2936(4) 0.7909(4) 0.4214(4) 0.0167(9) Uani 1 1 d .
C3 C 0.2136(5) 0.8405(4) 0.0513(4) 0.0178(10) Uani 1 1 d .
C4 C 0.3130(4) 0.7602(4) 0.1085(4) 0.0198(10) Uani 1 1 d .
H4 H 0.3611 0.7180 0.0666 0.024 Uiso 1 1 calc R
C5 C 0.3401(4) 0.7434(4) 0.2287(4) 0.0208(10) Uani 1 1 d .
H5 H 0.4063 0.6885 0.2686 0.025 Uiso 1 1 calc R
C6 C 0.2689(4) 0.8082(4) 0.2901(4) 0.0161(9) Uani 1 1 d .
C7 C 0.1685(4) 0.8882(4) 0.2252(4) 0.0151(9) Uani 1 1 d .
H7 H 0.1191 0.9323 0.2648 0.018 Uiso 1 1 calc R
C8 C 0.4398(4) 0.8580(5) 0.7297(4) 0.0222(10) Uani 1 1 d .
H8A H 0.4802 0.8727 0.6689 0.033 Uiso 1 1 calc R
H8B H 0.4704 0.7782 0.7694 0.033 Uiso 1 1 calc R
H8C H 0.4601 0.9278 0.7856 0.033 Uiso 1 1 calc R
C9 C 0.1376(5) 0.6688(4) 0.6137(4) 0.0220(10) Uani 1 1 d .
H9A H 0.1065 0.6444 0.6786 0.033 Uiso 1 1 calc R
H9B H 0.1946 0.6034 0.6012 0.033 Uiso 1 1 calc R
H9C H 0.0664 0.6781 0.5436 0.033 Uiso 1 1 calc R
C10 C 0.1272(5) 1.0187(4) 0.6406(4) 0.0223(10) Uani 1 1 d .
H10A H 0.0385 0.9996 0.6024 0.033 Uiso 1 1 calc R
H10B H 0.1566 1.0821 0.5953 0.033 Uiso 1 1 calc R
H10C H 0.1366 1.0517 0.7184 0.033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
C10 Sn1 C9 117.9(2) . .
C10 Sn1 C8 118.83(19) . .
C9 Sn1 C8 122.53(18) . .
C10 Sn1 O2 89.38(15) . .
C9 Sn1 O2 91.98(16) . .
C8 Sn1 O2 97.30(16) . .
C10 Sn1 O4 90.59(15) . .
C9 Sn1 O4 87.47(15) . .
C8 Sn1 O4 83.28(15) . .
O2 Sn1 O4 179.36(11) . .
O1 Cu1 O1 179.999(1) . 3_575
O1 Cu1 N1 83.69(13) . .
O1 Cu1 N1 96.31(13) 3_575 .
O1 Cu1 N1 96.31(13) . 3_575
O1 Cu1 N1 83.69(13) 3_575 3_575
N1 Cu1 N1 180.00(16) . 3_575
C1 O1 Cu1 115.0(3) . .
C2 O2 Sn1 119.6(3) . .
C1 O4 Sn1 133.0(3) 1_556 .
C7 N1 C3 119.7(4) . .
C7 N1 Cu1 128.7(3) . .
C3 N1 Cu1 111.5(3) . .
O4 C1 O1 125.7(4) 1_554 .
O4 C1 C3 118.9(4) 1_554 .
O1 C1 C3 115.5(4) . .
O3 C2 O2 125.9(4) . .
O3 C2 C6 119.7(4) . .
O2 C2 C6 114.4(4) . .
N1 C3 C4 121.8(4) . .
N1 C3 C1 114.3(4) . .
C4 C3 C1 123.9(4) . .
C3 C4 C5 118.9(4) . .
C4 C5 C6 119.9(4) . .
C5 C6 C7 117.7(4) . .
C5 C6 C2 121.7(4) . .
C7 C6 C2 120.5(4) . .
N1 C7 C6 121.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C10 2.121(4) .
Sn1 C9 2.126(5) .
Sn1 C8 2.128(5) .
Sn1 O2 2.178(3) .
Sn1 O4 2.459(3) .
Cu1 O1 1.938(3) .
Cu1 O1 1.939(3) 3_575
Cu1 N1 1.981(3) .
Cu1 N1 1.981(3) 3_575
O1 C1 1.274(5) .
O2 C2 1.293(5) .
O3 C2 1.230(5) .
O4 C1 1.246(5) 1_556
N1 C7 1.320(6) .
N1 C3 1.343(6) .
C1 O4 1.246(5) 1_554
C1 C3 1.514(6) .
C2 C6 1.509(6) .
C3 C4 1.376(6) .
C4 C5 1.377(6) .
C5 C6 1.383(6) .
C6 C7 1.407(6) .
