#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:55:04 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/81/7238106.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_7238106
loop_
_publ_author_name
'Ghoshal, Debajyoti'
'Ghosh, Ananta Kumar'
'Ribas, Joan'
'Mostafa, Golam'
'Chaudhuri, Nirmalendu Ray'
_publ_section_title
;
 Synthesis, crystal structure and magnetic behavior of a croconato bridged
 Cu(ii) complex: effect of C--H⋯O interaction in controlling the
 coordination bond formation in organic--inorganic hybrid
;
_journal_issue                   102
_journal_name_full               CrystEngComm
_journal_page_first              616
_journal_paper_doi               10.1039/b511251f
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         '2(C17 H10 Cu N2 O5), H2 O'
_chemical_formula_sum            'C34 H22 Cu2 N4 O11'
_chemical_formula_weight         789.64
_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_Int_Tables_number      15
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.787(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.839(5)
_cell_length_b                   5.6356(9)
_cell_length_c                   17.580(3)
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.35
_cell_volume                     2992.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.1641
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9468
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  .96796
_exptl_absorpt_correction_T_min  .85679
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            'Deep Blue'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin Plate'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0563
_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)+(0.0694P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                1868
_reflns_number_total             3617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511251f.txt
_cod_data_source_block           ind287
_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7238106
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
Cu Cu 0.36472(2) 0.38837(11) 0.28057(4) 0.01725(19) Uani 1 1 d .
N1 N 0.32435(13) 0.3274(7) 0.3320(2) 0.0165(9) Uani 1 1 d .
N2 N 0.40865(13) 0.1351(8) 0.3468(2) 0.0205(10) Uani 1 1 d .
O1 O 0.39925(12) 0.4689(7) 0.2186(2) 0.0291(9) Uani 1 1 d .
O2 O 0.33582(11) 0.7029(6) 0.2391(2) 0.0183(8) Uani 1 1 d .
O3 O 0.31753(12) 1.1719(6) 0.1457(2) 0.0276(9) Uani 1 1 d .
O4 O 0.36354(15) 1.1415(8) 0.0376(3) 0.0494(12) Uani 1 1 d .
O5 O 0.42231(14) 0.7237(8) 0.0939(3) 0.0499(13) Uani 1 1 d .
C1 C 0.29738(16) 0.1420(9) 0.3134(3) 0.0175(11) Uani 1 1 d .
H1 H 0.2952 0.0398 0.2702 0.021 Uiso 1 1 calc R
C2 C 0.27254(16) 0.0955(10) 0.3557(3) 0.0223(12) Uani 1 1 d .
H2 H 0.2544 -0.0378 0.3412 0.027 Uiso 1 1 calc R
C3 C 0.27424(16) 0.2458(9) 0.4201(3) 0.0170(11) Uani 1 1 d .
C4 C 0.30141(17) 0.4415(9) 0.4369(3) 0.0230(13) Uani 1 1 d .
H4 H 0.3036 0.5497 0.4785 0.028 Uiso 1 1 calc R
C5 C 0.32539(17) 0.4766(10) 0.3919(3) 0.0252(13) Uani 1 1 d .
H5 H 0.3432 0.6109 0.4038 0.030 Uiso 1 1 calc R
C6 C 0.24898(17) 0.1862(9) 0.4673(3) 0.0204(12) Uani 1 1 d .
H6 H 0.2308 0.0532 0.4506 0.024 Uiso 1 1 calc R
C7 C 0.40781(16) 0.0105(10) 0.4118(3) 0.0213(12) Uani 1 1 d .
H7 H 0.3863 0.0492 0.4289 0.026 Uiso 1 1 calc R
C8 C 0.43646(16) -0.1676(10) 0.4539(3) 0.0243(13) Uani 1 1 d .
H8 H 0.4344 -0.2447 0.4987 0.029 Uiso 1 1 calc R
C9 C 0.46864(16) -0.2345(9) 0.4302(3) 0.0204(12) Uani 1 1 d .
C10 C 0.47095(18) -0.1038(10) 0.3654(3) 0.0302(13) Uani 1 1 d .
H10 H 0.4930 -0.1359 0.3489 0.036 Uiso 1 1 calc R
C11 C 0.44063(17) 0.0730(10) 0.3256(3) 0.0267(13) Uani 1 1 d .
H11 H 0.4424 0.1546 0.2812 0.032 Uiso 1 1 calc R
C12 C 0.49969(17) -0.4261(9) 0.4704(3) 0.0246(13) Uani 1 1 d .
H12 H 0.5215 -0.4477 0.4528 0.030 Uiso 1 1 calc R
C13 C 0.38356(16) 0.6585(9) 0.1771(3) 0.0186(12) Uani 1 1 d .
C14 C 0.35085(16) 0.7856(9) 0.1895(3) 0.0198(12) Uani 1 1 d .
C15 C 0.34031(16) 1.0057(10) 0.1419(3) 0.0191(11) Uani 1 1 d .
C16 C 0.36602(17) 0.9963(10) 0.0890(4) 0.0250(13) Uani 1 1 d .
C17 C 0.39494(18) 0.7819(10) 0.1169(3) 0.0240(13) Uani 1 1 d .
O1W O 0.5000 0.3756(18) 0.2500 0.157(5) Uani 1 2 d S
H1W H 0.4834 0.4640 0.2652 0.189 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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu N1 173.36(16) . .
O1 Cu O2 84.76(14) . .
N1 Cu O2 89.75(14) . .
O1 Cu N2 90.91(15) . .
N1 Cu N2 95.42(16) . .
O2 Cu N2 162.60(16) . .
C1 N1 C5 117.5(4) . .
C1 N1 Cu 124.3(3) . .
C5 N1 Cu 118.2(3) . .
C11 N2 C7 115.3(4) . .
C11 N2 Cu 120.2(3) . .
C7 N2 Cu 124.5(3) . .
C13 O1 Cu 108.2(3) . .
C14 O2 Cu 107.0(3) . .
N1 C1 C2 122.4(4) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C1 C2 C3 120.8(5) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 116.0(4) . .
C4 C3 C6 124.2(4) . .
C2 C3 C6 119.8(4) . .
C3 C4 C5 120.0(5) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 C4 123.3(5) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C6 C6 C3 123.1(6) 7_556 .
C6 C6 H6 118.5 7_556 .
C3 C6 H6 118.5 . .
N2 C7 C8 124.1(4) . .
N2 C7 H7 117.9 . .
C8 C7 H7 117.9 . .
C7 C8 C9 120.2(5) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C9 C10 116.5(5) . .
C8 C9 C12 123.6(4) . .
C10 C9 C12 119.9(5) . .
C11 C10 C9 119.8(5) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
N2 C11 C10 124.0(5) . .
N2 C11 H11 118.0 . .
C10 C11 H11 118.0 . .
C12 C12 C9 127.1(6) 5_646 .
C12 C12 H12 116.5 5_646 .
C9 C12 H12 116.5 . .
O1 C13 C14 119.5(4) . .
O1 C13 C17 129.9(4) . .
C14 C13 C17 110.6(4) . .
O2 C14 C13 119.9(5) . .
O2 C14 C15 129.5(4) . .
C13 C14 C15 110.5(4) . .
O3 C15 C14 128.0(4) . .
O3 C15 C16 126.7(5) . .
C14 C15 C16 105.2(4) . .
O4 C16 C17 128.0(5) . .
O4 C16 C15 124.7(5) . .
C17 C16 C15 107.2(4) . .
O5 C17 C13 127.3(5) . .
O5 C17 C16 126.6(5) . .
C13 C17 C16 106.0(4) . .
H1W O1W H1W 111.0 . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O1 1.976(3) .
Cu N1 1.979(4) .
Cu O2 1.997(3) .
Cu N2 2.011(4) .
N1 C1 1.328(6) .
N1 C5 1.334(6) .
N2 C11 1.341(6) .
N2 C7 1.352(6) .
O1 C13 1.267(6) .
O2 C14 1.278(5) .
O3 C15 1.234(6) .
O4 C16 1.194(6) .
O5 C17 1.211(6) .
C1 C2 1.375(6) .
C1 H1 0.9300 .
C2 C3 1.395(6) .
C2 H2 0.9300 .
C3 C4 1.380(7) .
C3 C6 1.472(6) .
C4 C5 1.379(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C6 1.332(9) 7_556
C6 H6 0.9300 .
C7 C8 1.360(7) .
C7 H7 0.9300 .
C8 C9 1.381(6) .
C8 H8 0.9300 .
C9 C10 1.389(7) .
C9 C12 1.449(7) .
C10 C11 1.374(7) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C12 1.324(9) 5_646
C12 H12 0.9300 .
C13 C14 1.415(6) .
C13 C17 1.456(6) .
C14 C15 1.448(7) .
C15 C16 1.533(7) .
C16 C17 1.492(7) .
O1W H1W 0.880 .
