#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201898.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_7201898
loop_
_publ_author_name
'Brown, Kyalamboka A.'
'Martin, David P.'
'Supkowski, Ronald M.'
'LaDuca, Robert L.'
_publ_section_title
;
 Two- and three-dimensional divalent metal coordination polymers
 constructed from 2,2-dimethylsuccinate and dipyridylamine ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              846
_journal_paper_doi               10.1039/b718790d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C16 H17 Cu N3 O4'
_chemical_formula_weight         378.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.664(3)
_cell_length_b                   15.697(5)
_cell_length_c                   17.263(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3160.7(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0449
_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)+(0.0000P)²+23.3820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                1805
_reflns_number_total             1960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718790d.txt
_cod_data_source_block           ortho_0cudimsdpa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7201898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.06328(3) 0.37095(3) 0.02055(16) Uani 1 2 d S . .
O1 O 0.5000 0.1686(2) 0.3114(2) 0.0289(8) Uani 1 2 d S . .
O2 O 0.5000 0.2459(2) 0.4191(2) 0.0373(9) Uani 1 2 d S . .
O3 O 0.5000 0.4767(2) 0.2362(2) 0.0479(12) Uani 1 2 d S . .
O4 O 0.5000 0.4349(2) 0.11605(19) 0.0301(8) Uani 1 2 d S . .
N1 N 0.3365(2) 0.07403(17) 0.40457(16) 0.0246(6) Uani 1 1 d . . .
N2 N 0.0000 0.1180(3) 0.4783(2) 0.0261(9) Uani 1 2 d SD . .
H2N H 0.0000 0.155(3) 0.517(2) 0.031 Uiso 1 2 d SD . .
C1 C 0.3105(3) 0.1156(3) 0.4693(2) 0.0418(10) Uani 1 1 d . . .
H1 H 0.3700 0.1358 0.5001 0.050 Uiso 1 1 calc R . .
C2 C 0.1998(3) 0.1300(3) 0.4929(2) 0.0428(10) Uani 1 1 d . . .
H2 H 0.1862 0.1606 0.5381 0.051 Uiso 1 1 calc R . .
C3 C 0.1083(3) 0.0998(2) 0.45019(19) 0.0224(6) Uani 1 1 d . . .
C4 C 0.1355(3) 0.0535(3) 0.3848(3) 0.0501(12) Uani 1 1 d . . .
H4 H 0.0778 0.0294 0.3547 0.060 Uiso 1 1 calc R . .
C5 C 0.2488(4) 0.0431(3) 0.3645(3) 0.0487(12) Uani 1 1 d . . .
H5 H 0.2650 0.0124 0.3197 0.058 Uiso 1 1 calc R . .
C6 C 0.5000 0.2393(3) 0.3468(3) 0.0291(11) Uani 1 2 d S . .
C7 C 0.5000 0.3218(3) 0.3011(3) 0.0499(18) Uani 1 2 d S . .
H7A H 0.4333 0.3537 0.3180 0.060 Uiso 0.50 1 calc PR . .
H7B H 0.5667 0.3537 0.3180 0.060 Uiso 0.50 1 calc PR . .
C8 C 0.5000 0.3245(3) 0.2145(3) 0.0296(11) Uani 1 2 d S . .
C9 C 0.5000 0.4182(3) 0.1883(3) 0.0230(9) Uani 1 2 d S . .
C10 C 0.6033(8) 0.2824(4) 0.1814(4) 0.135(4) Uani 1 1 d . . .
H10A H 0.6001 0.2849 0.1258 0.202 Uiso 1 1 calc R . .
H10B H 0.6055 0.2239 0.1977 0.202 Uiso 1 1 calc R . .
H10C H 0.6710 0.3111 0.1992 0.202 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'
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
_geom_angle_publ_flag
O1 Cu1 N1 94.68(9) . . ?
O1 Cu1 N1 94.68(9) . 12_655 ?
N1 Cu1 N1 144.82(16) . 12_655 ?
O1 Cu1 O4 154.48(14) . 10_556 ?
N1 Cu1 O4 92.96(9) . 10_556 ?
N1 Cu1 O4 92.96(9) 12_655 10_556 ?
O1 Cu1 O3 94.42(14) . 10_556 ?
N1 Cu1 O3 106.49(8) . 10_556 ?
N1 Cu1 O3 106.49(8) 12_655 10_556 ?
O4 Cu1 O3 60.05(13) 10_556 10_556 ?
O1 Cu1 C9 123.91(15) . 10_556 ?
N1 Cu1 C9 101.30(8) . 10_556 ?
N1 Cu1 C9 101.30(8) 12_655 10_556 ?
O4 Cu1 C9 30.56(14) 10_556 10_556 ?
O3 Cu1 C9 29.49(14) 10_556 10_556 ?
C6 O1 Cu1 119.2(3) . . ?
C9 O3 Cu1 84.3(3) . 10_566 ?
C9 O4 Cu1 95.5(3) . 10_566 ?
C5 N1 C1 116.2(3) . . ?
C5 N1 Cu1 123.6(2) . . ?
C1 N1 Cu1 120.2(2) . . ?
C3 N2 C3 131.9(4) 12 . ?
N1 C1 C2 123.0(3) . . ?
C1 C2 C3 120.8(3) . . ?
C4 C3 C2 116.1(3) . . ?
C4 C3 N2 127.3(3) . . ?
C2 C3 N2 116.6(3) . . ?
C5 C4 C3 119.4(4) . . ?
N1 C5 C4 124.4(4) . . ?
O2 C6 O1 123.6(5) . . ?
O2 C6 C7 116.6(5) . . ?
O1 C6 C7 119.8(5) . . ?
C8 C7 C6 123.0(5) . . ?
C10 C8 C10 108.1(9) 12_655 . ?
C10 C8 C7 111.8(4) 12_655 . ?
C10 C8 C7 111.8(4) . . ?
C10 C8 C9 108.2(3) 12_655 . ?
C10 C8 C9 108.2(3) . . ?
C7 C8 C9 108.7(4) . . ?
O3 C9 O4 120.2(4) . . ?
O3 C9 C8 120.9(4) . . ?
O4 C9 C8 118.9(4) . . ?
O3 C9 Cu1 66.2(3) . 10_566 ?
O4 C9 Cu1 53.9(2) . 10_566 ?
C8 C9 Cu1 172.8(3) . 10_566 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.947(3) . ?
Cu1 N1 2.000(3) . ?
Cu1 N1 2.000(3) 12_655 ?
Cu1 O4 2.027(3) 10_556 ?
Cu1 O3 2.296(4) 10_556 ?
Cu1 C9 2.496(5) 10_556 ?
O1 C6 1.267(6) . ?
O2 C6 1.252(6) . ?
O3 C9 1.235(6) . ?
O3 Cu1 2.296(4) 10_566 ?
O4 C9 1.275(6) . ?
O4 Cu1 2.027(3) 10_566 ?
N1 C5 1.327(5) . ?
N1 C1 1.329(5) . ?
N2 C3 1.383(4) 12 ?
N2 C3 1.383(4) . ?
C1 C2 1.373(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.378(6) . ?
C6 C7 1.516(7) . ?
C7 C8 1.497(7) . ?
C8 C10 1.489(6) 12_655 ?
C8 C10 1.489(6) . ?
C8 C9 1.539(6) . ?
C9 Cu1 2.496(5) 10_566 ?
