#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:20:22 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/88/7238834.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_7238834
loop_
_publ_author_name
'Goswami, Pramod Kumar'
'Singh, Monika'
'Thaimattam, Ram'
'Ramanan, Arunachalam'
_publ_section_title
;
 Extending the supramolecular synthon concept in flexible
 polyaminocarboxylate based coordination polymers
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9787
_journal_paper_doi               10.1039/c3ce41067f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C15 H14 Cu2 N6 O18'
_chemical_formula_sum            'C15 H14 Cu2 N6 O18'
_chemical_formula_weight         693.42
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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           'SHELXTL-NT2000 ver.6.12'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.793(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.799(4)
_cell_length_b                   10.812(2)
_cell_length_c                   10.723(2)
_cell_measurement_reflns_used    2549
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.69
_cell_volume                     2487.1(8)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11483
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.181
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+5.9220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                1892
_reflns_number_total             2190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41067f.txt
_cod_data_source_block           Solid3a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2487.0(8)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7238834
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
Cu1 Cu 0.70874(2) 0.63231(4) 0.80312(5) 0.0285(2) Uani 1 1 d .
O1 O 0.41610(17) 1.3667(3) 0.6824(4) 0.0509(9) Uani 1 1 d .
O2 O 0.36288(14) 1.1966(3) 0.6713(3) 0.0369(7) Uani 1 1 d .
O3 O 0.31786(14) 0.9918(3) 0.5404(3) 0.0385(7) Uani 1 1 d .
O4 O 0.29464(13) 0.9110(3) 0.3385(3) 0.0379(7) Uani 1 1 d .
O5 O 0.62292(13) 0.6729(3) 0.7780(3) 0.0366(7) Uani 1 1 d .
O6 O 0.64823(16) 0.6117(3) 0.9858(3) 0.0491(9) Uani 1 1 d .
O7 O 0.73529(16) 0.8073(3) 0.8506(4) 0.0497(9) Uani 1 1 d .
O8 O 0.7077(2) 0.6508(5) 0.5885(4) 0.0893(17) Uani 1 1 d .
O9 O 0.6846(2) 0.4555(3) 0.7707(6) 0.0924(17) Uani 1 1 d .
N1 N 0.43194(14) 1.0754(3) 0.5367(3) 0.0253(7) Uani 1 1 d .
N2 N 0.5000 1.0777(4) 0.7500 0.0236(10) Uani 1 2 d S
N3 N 0.46347(15) 0.8867(3) 0.6387(3) 0.0267(8) Uani 1 1 d .
N4 N 0.5000 0.7051(4) 0.7500 0.0306(11) Uani 1 2 d S
C1 C 0.40404(19) 1.2631(4) 0.6393(4) 0.0317(9) Uani 1 1 d .
C2 C 0.43389(18) 1.2085(4) 0.5448(4) 0.0277(9) Uani 1 1 d .
H2A H 0.4130 1.2420 0.4570 0.033 Uiso 1 1 calc R
H2B H 0.4771 1.2349 0.5725 0.033 Uiso 1 1 calc R
C3 C 0.32956(18) 0.9684(4) 0.4370(4) 0.0280(9) Uani 1 1 d .
C4 C 0.39047(18) 1.0118(4) 0.4218(4) 0.0291(9) Uani 1 1 d .
H4A H 0.4121 0.9405 0.4034 0.035 Uiso 1 1 calc R
H4B H 0.3808 1.0667 0.3460 0.035 Uiso 1 1 calc R
C5 C 0.46673(16) 1.0093(3) 0.6459(4) 0.0219(8) Uani 1 1 d .
C6 C 0.5000 0.8303(5) 0.7500 0.0250(12) Uani 1 2 d S
C7 C 0.54059(19) 0.6397(4) 0.8650(5) 0.0329(10) Uani 1 1 d .
H7A H 0.5274 0.5541 0.8600 0.039 Uiso 1 1 calc R
H7B H 0.5358 0.6754 0.9440 0.039 Uiso 1 1 calc R
C8 C 0.60876(19) 0.6435(4) 0.8784(4) 0.0302(9) Uani 1 1 d .
H2 H 0.357(2) 1.128(4) 0.633(4) 0.027(12) Uiso 1 1 d .
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
O4 Cu1 O5 176.67(12) 8_566 .
O4 Cu1 O9 90.22(16) 8_566 .
O5 Cu1 O9 89.23(16) . .
O4 Cu1 O7 88.84(14) 8_566 .
O5 Cu1 O7 91.47(14) . .
O9 Cu1 O7 175.6(2) . .
O4 Cu1 O8 83.30(13) 8_566 .
O5 Cu1 O8 99.98(14) . .
O9 Cu1 O8 90.0(2) . .
O7 Cu1 O8 94.14(18) . .
C1 O2 H2 112(3) . .
C3 O4 Cu1 127.0(3) . 8_465
C8 O5 Cu1 111.2(3) . .
C5 N1 C2 118.1(3) . .
C5 N1 C4 120.1(3) . .
C2 N1 C4 121.5(3) . .
C5 N2 C5 113.0(4) 2_656 .
C5 N3 C6 113.2(3) . .
C6 N4 C7 119.1(2) . 2_656
C6 N4 C7 119.1(2) . .
C7 N4 C7 121.7(4) 2_656 .
O1 C1 O2 119.8(4) . .
O1 C1 C2 121.3(4) . .
O2 C1 C2 118.8(4) . .
N1 C2 C1 114.6(3) . .
N1 C2 H2A 108.6 . .
C1 C2 H2A 108.6 . .
N1 C2 H2B 108.6 . .
C1 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
O3 C3 O4 125.7(4) . .
O3 C3 C4 120.5(3) . .
O4 C3 C4 113.8(3) . .
N1 C4 C3 114.2(3) . .
N1 C4 H4A 108.7 . .
C3 C4 H4A 108.7 . .
N1 C4 H4B 108.7 . .
C3 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
N3 C5 N2 127.2(4) . .
N3 C5 N1 117.7(3) . .
N2 C5 N1 115.1(3) . .
N3 C6 N3 126.3(5) 2_656 .
N3 C6 N4 116.9(2) 2_656 .
N3 C6 N4 116.9(2) . .
N4 C7 C8 114.0(3) . .
N4 C7 H7A 108.7 . .
C8 C7 H7A 108.8 . .
N4 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.6 . .
O6 C8 O5 122.9(4) . .
O6 C8 C7 118.6(4) . .
O5 C8 C7 118.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.922(3) 8_566
Cu1 O5 1.933(3) .
Cu1 O9 1.988(4) .
Cu1 O7 1.999(3) .
Cu1 O8 2.302(4) .
O1 C1 1.207(5) .
O2 C1 1.316(5) .
O2 H2 0.83(4) .
O3 C3 1.251(5) .
O4 C3 1.252(5) .
O4 Cu1 1.922(3) 8_465
O5 C8 1.265(5) .
O6 C8 1.246(5) .
N1 C5 1.371(5) .
N1 C2 1.442(5) .
N1 C4 1.448(5) .
N2 C5 1.339(4) 2_656
N2 C5 1.339(4) .
N3 C5 1.329(5) .
N3 C6 1.348(4) .
N4 C6 1.354(7) .
N4 C7 1.450(5) 2_656
N4 C7 1.450(5) .
C1 C2 1.519(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.526(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C6 N3 1.348(4) 2_656
C7 C8 1.512(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O9 Cu1 O5 C8 76.2(3) . .
O7 Cu1 O5 C8 -99.5(3) . .
O8 Cu1 O5 C8 166.0(3) . .
C5 N1 C2 C1 -67.8(4) . .
C4 N1 C2 C1 106.8(4) . .
O1 C1 C2 N1 160.3(4) . .
O2 C1 C2 N1 -21.7(5) . .
Cu1 O4 C3 O3 11.6(6) 8_465 .
Cu1 O4 C3 C4 -167.7(3) 8_465 .
C5 N1 C4 C3 77.3(4) . .
C2 N1 C4 C3 -97.1(4) . .
O3 C3 C4 N1 2.2(6) . .
O4 C3 C4 N1 -178.4(3) . .
C6 N3 C5 N2 -2.0(5) . .
C6 N3 C5 N1 179.0(3) . .
C5 N2 C5 N3 1.1(3) 2_656 .
C5 N2 C5 N1 -179.9(4) 2_656 .
C2 N1 C5 N3 178.4(3) . .
C4 N1 C5 N3 3.8(5) . .
C2 N1 C5 N2 -0.7(4) . .
C4 N1 C5 N2 -175.3(3) . .
C5 N3 C6 N3 0.9(2) . 2_656
C5 N3 C6 N4 -179.1(2) . .
C7 N4 C6 N3 177.2(3) 2_656 2_656
C7 N4 C6 N3 -2.8(3) . 2_656
C7 N4 C6 N3 -2.8(3) 2_656 .
C7 N4 C6 N3 177.2(3) . .
C6 N4 C7 C8 -73.6(4) . .
C7 N4 C7 C8 106.4(4) 2_656 .
Cu1 O5 C8 O6 10.7(5) . .
Cu1 O5 C8 C7 -165.6(3) . .
N4 C7 C8 O6 166.1(4) . .
N4 C7 C8 O5 -17.4(5) . .
