#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179535 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/04/4500482.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_4500482
loop_
_publ_author_name
'Kathalikkattil, Amal Cherian'
'Bisht, Kamal Kumar'
'Aliaga-Alcalde, Núria'
'Suresh, Eringathodi'
_publ_section_title
;
 Synthesis, Magnetic Properties, and Structural Investigation of
 Mixed-Ligand Cu(II) Helical Coordination Polymers with an Amino Acid
 Backbone and N-Donor Propping: 1-D Helical, 2-D Hexagonal Net (hcb), and
 3-DinsTopologies
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1631
_journal_paper_doi               10.1021/cg101587h
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C11 H12 Cu N3 O5'
_chemical_formula_weight         329.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            4
_cell_length_a                   23.234(6)
_cell_length_b                   5.1735(12)
_cell_length_c                   11.294(3)
_cell_measurement_reflns_used    3173
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.52
_cell_volume                     1357.6(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_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 DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9396
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.127
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0842
_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)+(0.0621P)²+9.0569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                2228
_reflns_number_total             2353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101587h_si_002.cif
_cod_data_source_block           109htf(compound2)
_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.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               4500482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'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_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.73724(5) 0.97332(18) 0.70654(9) 0.0231(3) Uani 1 d .
O1 O 0.7255(3) 0.7096(11) 0.5398(5) 0.0246(15) Uani 1 d .
O2 O 0.6992(3) 0.6804(16) 0.3516(5) 0.0369(19) Uani 1 d .
O3 O 0.6697(3) 0.7803(13) 0.7668(6) 0.0299(17) Uani 1 d .
O4 O 0.5906(3) 0.6256(14) 0.6879(7) 0.0384(18) Uani 1 d .
O5 O 0.5000 0.5000 0.5491(14) 0.113(7) Uani 1 d S
O6 O 0.5000 0.0000 0.380(2) 0.42(5) Uani 1 d S
N1 N 0.6764(4) 1.1866(17) 0.6294(7) 0.031(2) Uani 1 d .
H1A H 0.6642 1.3118 0.6787 0.037 Uiso 1 calc R
H1B H 0.6899 1.2605 0.5629 0.037 Uiso 1 calc R
N2 N 0.7895(3) 0.8281(15) 0.8281(6) 0.0217(17) Uani 1 d .
N3 N 0.8593(3) 0.8214(16) 0.9537(7) 0.0271(19) Uani 1 d .
C1 C 0.6920(4) 0.7522(19) 0.4567(9) 0.029(2) Uani 1 d .
C2 C 0.6378(5) 0.908(2) 0.4780(9) 0.034(3) Uani 1 d .
H2A H 0.6380 1.0547 0.4243 0.040 Uiso 1 calc R
H2B H 0.6049 0.8016 0.4575 0.040 Uiso 1 calc R
C3 C 0.6292(4) 1.008(2) 0.6016(8) 0.031(2) Uani 1 d .
H3 H 0.5925 1.1005 0.6062 0.037 Uiso 1 calc R
C4 C 0.6296(4) 0.7867(18) 0.6929(9) 0.027(2) Uani 1 d .
C5 C 0.7799(5) 0.625(2) 0.9038(9) 0.035(3) Uani 1 d .
H5 H 0.7488 0.5123 0.9009 0.042 Uiso 1 calc R
C6 C 0.8236(5) 0.616(2) 0.9837(8) 0.032(3) Uani 1 d .
H6 H 0.8285 0.4984 1.0451 0.039 Uiso 1 calc R
C7 C 0.8368(4) 0.9348(19) 0.8608(8) 0.028(2) Uani 1 d .
H7 H 0.8532 1.0764 0.8229 0.034 Uiso 1 calc R
C8 C 0.9113(5) 0.898(2) 1.0191(10) 0.040(3) Uani 1 d .
H8A H 0.9009 0.9364 1.1004 0.048 Uiso 1 calc R
H8B H 0.9268 1.0544 0.9842 0.048 Uiso 1 calc R
C9 C 0.9574(4) 0.691(2) 1.0187(8) 0.030(2) Uani 1 d .
C10 C 0.9788(4) 0.594(2) 1.1223(10) 0.039(3) Uani 1 d .
H10 H 0.9646 0.6546 1.1941 0.047 Uiso 1 calc R
C11 C 0.9788(5) 0.591(2) 0.9134(10) 0.046(3) Uani 1 d .
H11 H 0.9641 0.6499 0.8417 0.055 Uiso 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
O2 Cu1 N2 88.7(3) 3_656 .
O2 Cu1 O3 176.7(3) 3_656 .
N2 Cu1 O3 93.3(3) . .
O2 Cu1 N1 95.0(3) 3_656 .
N2 Cu1 N1 161.3(3) . .
O3 Cu1 N1 82.3(3) . .
O2 Cu1 O1 98.0(3) 3_656 .
N2 Cu1 O1 114.1(3) . .
O3 Cu1 O1 83.7(3) . .
N1 Cu1 O1 83.6(3) . .
C1 O1 Cu1 125.4(6) . .
C1 O2 Cu1 125.8(7) . 3_646
C4 O3 Cu1 110.3(6) . .
C3 N1 Cu1 106.0(6) . .
C3 N1 H1A 110.5 . .
Cu1 N1 H1A 110.5 . .
C3 N1 H1B 110.5 . .
Cu1 N1 H1B 110.5 . .
H1A N1 H1B 108.7 . .
C7 N2 C5 106.8(8) . .
C7 N2 Cu1 124.1(6) . .
C5 N2 Cu1 128.5(7) . .
C7 N3 C6 107.3(8) . .
C7 N3 C8 127.6(9) . .
C6 N3 C8 125.0(8) . .
O1 C1 O2 125.6(9) . .
O1 C1 C2 119.8(9) . .
O2 C1 C2 114.7(9) . .
C3 C2 C1 116.1(8) . .
C3 C2 H2A 108.3 . .
C1 C2 H2A 108.3 . .
C3 C2 H2B 108.3 . .
C1 C2 H2B 108.3 . .
H2A C2 H2B 107.4 . .
N1 C3 C2 108.5(8) . .
N1 C3 C4 108.7(7) . .
C2 C3 C4 111.5(9) . .
N1 C3 H3 109.4 . .
C2 C3 H3 109.4 . .
C4 C3 H3 109.4 . .
O4 C4 O3 124.0(9) . .
O4 C4 C3 117.9(8) . .
O3 C4 C3 118.0(8) . .
C6 C5 N2 108.6(9) . .
C6 C5 H5 125.7 . .
N2 C5 H5 125.7 . .
C5 C6 N3 105.0(8) . .
C5 C6 H6 127.5 . .
N3 C6 H6 127.5 . .
N2 C7 N3 112.3(8) . .
N2 C7 H7 123.8 . .
N3 C7 H7 123.8 . .
N3 C8 C9 113.0(9) . .
N3 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N3 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C10 C9 C11 117.7(10) . .
C10 C9 C8 121.1(9) . .
C11 C9 C8 121.3(9) . .
C9 C10 C10 121.2(6) . 2_765
C9 C10 H10 119.4 . .
C10 C10 H10 119.4 2_765 .
C11 C11 C9 121.1(6) 2_765 .
C11 C11 H11 119.5 2_765 .
C9 C11 H11 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.940(8) 3_656
Cu1 N2 1.981(7) .
Cu1 O3 1.981(6) .
Cu1 N1 1.994(9) .
Cu1 O1 2.341(6) .
O1 C1 1.238(12) .
O2 C1 1.255(12) .
O2 Cu1 1.940(8) 3_646
O3 C4 1.251(11) .
O4 C4 1.233(11) .
N1 C3 1.467(13) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C7 1.283(12) .
N2 C5 1.373(12) .
N3 C7 1.312(12) .
N3 C6 1.390(13) .
N3 C8 1.470(13) .
C1 C2 1.516(14) .
C2 C3 1.502(13) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.541(14) .
C3 H3 0.9800 .
C5 C6 1.359(15) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.512(14) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.368(15) .
C9 C11 1.390(15) .
C10 C10 1.38(2) 2_765
C10 H10 0.9300 .
C11 C11 1.36(2) 2_765
C11 H11 0.9300 .
