#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:42:48 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231371 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/65/4516539.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_4516539
loop_
_publ_author_name
'Banerjee, Kaustuv'
'Roy, Sandipan'
'Kotal, Moumita'
'Biradha, Kumar'
_publ_section_title
;
 Coordination Polymers Containing Tubular, Layered, and Diamondoid
 Networks: Redox, Luminescence, and Electron Paramagnetic Resonance
 Activities
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5604
_journal_paper_doi               10.1021/acs.cgd.5b01329
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C22 H18 Cu N4 O6'
_chemical_formula_weight         497.94
_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_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.785(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.083(15)
_cell_length_b                   7.345(4)
_cell_length_c                   13.568(7)
_cell_measurement_reflns_used    1797
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.99
_cell_volume                     2040(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX 2 CCD'
_diffrn_measurement_method       hemisphere
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8182
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Deep Blue'
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.679
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.670
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0581
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                1491
_reflns_number_total             1797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01329_si_002.cif
_cod_data_source_block           2
_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/ACS/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_sg_symbol_H-M      C2/c
_cod_database_code               4516539
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 0.0000 0.61303(11) 0.2500 0.0195(3) Uani 1 2 d S
N11 N 0.16459(19) 0.2790(7) 0.1627(3) 0.0373(12) Uani 1 1 d .
H11 H 0.1342 0.2793 0.0905 0.045 Uiso 1 1 calc R
N12 N 0.06919(18) 0.4322(6) 0.2837(3) 0.0256(10) Uani 1 1 d .
C11 C 0.1462(2) 0.2987(8) 0.2452(4) 0.0356(13) Uani 1 1 d U
C12 C 0.1778(3) 0.2142(9) 0.3534(4) 0.0485(17) Uani 1 1 d U
H12 H 0.2144 0.1417 0.3770 0.058 Uiso 1 1 calc R
C13 C 0.1536(3) 0.2405(9) 0.4243(4) 0.0503(17) Uani 1 1 d U
H13 H 0.1739 0.1852 0.4968 0.060 Uiso 1 1 calc R
C14 C 0.0994(3) 0.3490(8) 0.3880(4) 0.0376(14) Uani 1 1 d U
H14 H 0.0833 0.3650 0.4364 0.045 Uiso 1 1 calc R
C15 C 0.0921(2) 0.4071(7) 0.2148(4) 0.0298(12) Uani 1 1 d U
H15 H 0.0711 0.4645 0.1429 0.036 Uiso 1 1 calc R
O21 O 0.27408(18) 0.2547(9) 0.2895(3) 0.0853(18) Uani 1 1 d U
C21 C 0.2273(2) 0.2596(12) 0.1899(5) 0.069(2) Uani 1 1 d U
C22 C 0.2364(2) 0.2531(9) 0.0882(4) 0.0423(16) Uani 1 1 d U
C23 C 0.1863(2) 0.2395(9) -0.0266(4) 0.0485(18) Uani 1 1 d U
H23 H 0.1433 0.2311 -0.0450 0.058 Uiso 1 1 calc R
C24 C 0.3005(2) 0.2617(9) 0.1146(4) 0.0467(17) Uani 1 1 d U
H24 H 0.3347 0.2684 0.1915 0.056 Uiso 1 1 calc R
O1A O 0.04509(16) 0.8013(5) 0.2152(3) 0.0419(10) Uani 1 1 d U
O2A O -0.03869(14) 0.7053(5) 0.0495(3) 0.0275(8) Uani 1 1 d U
C1A C 0.0082(2) 0.8117(8) 0.1070(4) 0.0375(13) Uani 1 1 d U
C2A C 0.0232(3) 0.9597(13) 0.0472(7) 0.097(3) Uani 1 1 d U
H2A1 H 0.0464 1.0545 0.1042 0.117 Uiso 1 1 calc .
H2A2 H 0.0537 0.9086 0.0285 0.117 Uiso 1 1 calc .
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
O1A Cu1 O1A 90.4(2) 2 .
O1A Cu1 N12 91.33(17) 2 2
O1A Cu1 N12 156.74(14) . 2
O1A Cu1 N12 156.74(14) 2 .
O1A Cu1 N12 91.33(17) . .
N12 Cu1 N12 96.1(2) 2 .
O1A Cu1 C1A 29.38(15) 2 2
O1A Cu1 C1A 93.13(19) . 2
N12 Cu1 C1A 99.67(17) 2 2
N12 Cu1 C1A 127.37(15) . 2
O1A Cu1 C1A 93.13(19) 2 .
O1A Cu1 C1A 29.38(15) . .
N12 Cu1 C1A 127.37(15) 2 .
N12 Cu1 C1A 99.67(17) . .
C1A Cu1 C1A 109.2(3) 2 .
C21 N11 C11 124.2(4) . .
C21 N11 H11 117.9 . .
C11 N11 H11 117.9 . .
C15 N12 C14 118.8(4) . .
C15 N12 Cu1 122.8(3) . .
C14 N12 Cu1 117.9(3) . .
C15 C11 C12 118.3(5) . .
C15 C11 N11 117.4(5) . .
C12 C11 N11 124.4(5) . .
C13 C12 C11 118.5(5) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
C12 C13 C14 120.0(5) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
N12 C14 C13 121.5(5) . .
N12 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
N12 C15 C11 122.9(5) . .
N12 C15 H15 118.5 . .
C11 C15 H15 118.5 . .
O21 C21 N11 123.3(5) . .
O21 C21 C22 121.0(5) . .
N11 C21 C22 115.6(4) . .
C23 C22 C24 119.0(5) . .
C23 C22 C21 124.8(5) . .
C24 C22 C21 116.2(4) . .
C22 C23 C24 120.6(5) . 7
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 7 .
C22 C24 C23 120.3(5) . 7
C22 C24 H24 119.8 . .
C23 C24 H24 119.8 7 .
C1A O1A Cu1 100.6(3) . .
O2A C1A O1A 122.8(5) . .
O2A C1A C2A 120.5(5) . .
O1A C1A C2A 116.7(5) . .
O2A C1A Cu1 73.0(3) . .
O1A C1A Cu1 50.1(2) . .
C2A C1A Cu1 165.9(5) . .
C2A C2A C1A 121.8(7) 5_575 .
C2A C2A H2A1 106.9 5_575 .
C1A C2A H2A1 106.9 . .
C2A C2A H2A2 106.9 5_575 .
C1A C2A H2A2 106.9 . .
H2A1 C2A H2A2 106.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1A 1.963(4) 2
Cu1 O1A 1.963(4) .
Cu1 N12 1.987(4) 2
Cu1 N12 1.987(4) .
Cu1 C1A 2.517(5) 2
Cu1 C1A 2.517(5) .
N11 C21 1.359(6) .
N11 C11 1.411(6) .
N11 H11 0.8600 .
N12 C15 1.325(5) .
N12 C14 1.349(6) .
C11 C15 1.391(7) .
C11 C12 1.394(8) .
C12 C13 1.376(7) .
C12 H12 0.9300 .
C13 C14 1.381(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15 0.9300 .
O21 C21 1.222(6) .
C21 C22 1.509(7) .
C22 C23 1.383(7) .
C22 C24 1.391(7) .
C23 C24 1.387(7) 7
C23 H23 0.9300 .
C24 C23 1.387(7) 7
C24 H24 0.9300 .
O1A C1A 1.256(6) .
O2A C1A 1.251(6) .
C1A C2A 1.509(8) .
C2A C2A 1.315(12) 5_575
C2A H2A1 0.9700 .
C2A H2A2 0.9700 .
