#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:34:22 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/00/7040009.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_7040009
loop_
_publ_author_name
'Mondal, Manas Kumar'
'Mukherjee, Chandan'
_publ_section_title
;
 An unprecedented one-step synthesis of octahedral
 Cu(ii)-bis(iminoquinone) complexes and their reactivity with NaBH4.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13532
_journal_page_last               13540
_journal_paper_doi               10.1039/c6dt02443b
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C52 H56 Cu N4 O8'
_chemical_formula_sum            'C52 H56 Cu N4 O8'
_chemical_formula_weight         928.55
_chemical_name_systematic        unk
_space_group_IT_number           15
_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
_audit_update_record
;
2016-07-14 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.248(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.611(2)
_cell_length_b                   9.7390(8)
_cell_length_c                   18.7464(14)
_cell_measurement_reflns_used    17526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      1.13
_cell_volume                     4863.5(7)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17036
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.53
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1956
_exptl_crystal_recrystallization_method 'dichloromethane, acetonitrile'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0600
_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)+(0.0888P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                2394
_reflns_number_total             4163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02443b3.cif
_cod_data_source_block           work1
_cod_depositor_comments
'Adding full bibliography for 7040008--7040010.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7040009
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 0.7500 0.2500 0.5000 0.0473(3) Uani 1 2 d S
O2 O 0.71780(10) 0.5882(3) 0.61702(14) 0.0550(7) Uani 1 1 d .
O1 O 0.67950(10) 0.2187(3) 0.45570(14) 0.0551(8) Uani 1 1 d .
N1 N 0.72713(11) 0.3023(3) 0.58520(16) 0.0438(8) Uani 1 1 d .
C1 C 0.67723(14) 0.2936(4) 0.5737(2) 0.0424(10) Uani 1 1 d .
C2 C 0.65178(14) 0.2412(4) 0.5009(2) 0.0443(10) Uani 1 1 d .
C4 C 0.57409(15) 0.2559(4) 0.5338(2) 0.0539(11) Uani 1 1 d .
H4 H 0.5394 0.2445 0.5218 0.065 Uiso 1 1 calc R
C5 C 0.59824(14) 0.3104(4) 0.6051(2) 0.0528(11) Uani 1 1 d .
C6 C 0.64887(14) 0.3290(4) 0.6239(2) 0.0468(10) Uani 1 1 d .
H6 H 0.6649 0.3650 0.6700 0.056 Uiso 1 1 calc R
C7 C 0.75729(13) 0.3653(4) 0.65021(19) 0.0422(9) Uani 1 1 d .
C12 C 0.75401(14) 0.5057(4) 0.6641(2) 0.0488(10) Uani 1 1 d .
C3 C 0.59867(14) 0.2194(4) 0.4820(2) 0.0491(11) Uani 1 1 d .
N2 N 0.62656(18) 0.6533(5) 0.5146(3) 0.0883(13) Uani 1 1 d .
C11 C 0.78443(16) 0.5661(5) 0.7268(2) 0.0594(11) Uani 1 1 d .
H11 H 0.7816 0.6594 0.7354 0.071 Uiso 1 1 calc R
C14 C 0.76006(18) 0.5687(4) 0.5192(2) 0.0633(12) Uani 1 1 d .
H14 H 0.7906 0.5503 0.5531 0.076 Uiso 1 1 calc R
C18 C 0.67276(19) 0.6201(5) 0.4915(2) 0.0670(13) Uani 1 1 d .
C19 C 0.57082(15) 0.1639(5) 0.4055(2) 0.0659(13) Uani 1 1 d .
C13 C 0.71738(17) 0.5923(4) 0.5437(2) 0.0540(11) Uani 1 1 d .
C8 C 0.79377(16) 0.2896(4) 0.6998(2) 0.0546(11) Uani 1 1 d .
H8 H 0.7978 0.1972 0.6903 0.066 Uiso 1 1 calc R
C16 C 0.7121(3) 0.5968(5) 0.3933(3) 0.0890(17) Uani 1 1 d .
H16 H 0.7100 0.5963 0.3430 0.107 Uiso 1 1 calc R
C10 C 0.81893(16) 0.4871(6) 0.7764(2) 0.0659(13) Uani 1 1 d .
H10 H 0.8389 0.5269 0.8192 0.079 Uiso 1 1 calc R
C9 C 0.82411(16) 0.3482(5) 0.7628(2) 0.0672(13) Uani 1 1 d .
H9 H 0.8478 0.2953 0.7959 0.081 Uiso 1 1 calc R
O4 O 0.62963(16) 0.7229(6) 0.5676(3) 0.1278(18) Uani 1 1 d .
C23 C 0.56654(16) 0.3481(6) 0.6583(2) 0.0693(13) Uani 1 1 d .
C20 C 0.57596(19) 0.2671(6) 0.3461(3) 0.0892(17) Uani 1 1 d .
H20A H 0.5617 0.3535 0.3547 0.134 Uiso 1 1 calc R
H20B H 0.5586 0.2330 0.2982 0.134 Uiso 1 1 calc R
H20C H 0.6108 0.2795 0.3484 0.134 Uiso 1 1 calc R
C15 C 0.7573(2) 0.5726(5) 0.4441(3) 0.0784(15) Uani 1 1 d .
H15 H 0.7860 0.5589 0.4281 0.094 Uiso 1 1 calc R
C17 C 0.6705(2) 0.6215(6) 0.4174(3) 0.0893(17) Uani 1 1 d .
H17 H 0.6400 0.6395 0.3832 0.107 Uiso 1 1 calc R
C21 C 0.59312(17) 0.0241(6) 0.3920(3) 0.0999(18) Uani 1 1 d .
H21A H 0.6274 0.0363 0.3907 0.150 Uiso 1 1 calc R
H21B H 0.5741 -0.0131 0.3457 0.150 Uiso 1 1 calc R
H21C H 0.5918 -0.0380 0.4312 0.150 Uiso 1 1 calc R
C22 C 0.51431(16) 0.1425(6) 0.3991(3) 0.0922(17) Uani 1 1 d .
H22A H 0.5104 0.0772 0.4356 0.138 Uiso 1 1 calc R
H22B H 0.4979 0.1087 0.3507 0.138 Uiso 1 1 calc R
H22C H 0.4995 0.2284 0.4072 0.138 Uiso 1 1 calc R
O3 O 0.58817(18) 0.6072(6) 0.4768(3) 0.162(2) Uani 1 1 d .
C26 C 0.5956(2) 0.4020(13) 0.7270(3) 0.257(7) Uani 1 1 d .
H26A H 0.6041 0.4958 0.7205 0.385 Uiso 1 1 calc R
H26B H 0.6258 0.3490 0.7439 0.385 Uiso 1 1 calc R
H26C H 0.5765 0.3973 0.7629 0.385 Uiso 1 1 calc R
C25 C 0.5381(5) 0.2225(10) 0.6694(6) 0.274(7) Uani 1 1 d .
H25A H 0.5517 0.1877 0.7185 0.411 Uiso 1 1 calc R
H25B H 0.5410 0.1537 0.6340 0.411 Uiso 1 1 calc R
H25C H 0.5034 0.2454 0.6627 0.411 Uiso 1 1 calc R
C24 C 0.5271(3) 0.4464(11) 0.6228(4) 0.226(6) Uani 1 1 d .
H24A H 0.5016 0.4479 0.6490 0.339 Uiso 1 1 calc R
H24B H 0.5126 0.4190 0.5725 0.339 Uiso 1 1 calc R
H24C H 0.5415 0.5363 0.6235 0.339 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
O1 Cu1 O1 180.00(19) . 7_656
O1 Cu1 N1 96.58(11) . 7_656
O1 Cu1 N1 83.42(11) 7_656 7_656
O1 Cu1 N1 83.42(11) . .
O1 Cu1 N1 96.58(11) 7_656 .
N1 Cu1 N1 180.000(1) 7_656 .
C13 O2 C12 117.7(3) . .
C2 O1 Cu1 113.1(2) . .
C1 N1 C7 120.7(3) . .
C1 N1 Cu1 113.3(2) . .
C7 N1 Cu1 125.2(2) . .
N1 C1 C6 127.1(3) . .
N1 C1 C2 113.3(3) . .
C6 C1 C2 119.6(3) . .
O1 C2 C3 123.7(3) . .
O1 C2 C1 116.7(3) . .
C3 C2 C1 119.7(3) . .
C3 C4 C5 124.3(4) . .
C6 C5 C4 119.1(3) . .
C6 C5 C23 121.5(4) . .
C4 C5 C23 119.4(4) . .
C5 C6 C1 120.4(3) . .
C8 C7 C12 117.7(4) . .
C8 C7 N1 120.2(4) . .
C12 C7 N1 121.9(3) . .
C11 C12 C7 121.2(4) . .
C11 C12 O2 117.7(4) . .
C7 C12 O2 121.0(3) . .
C4 C3 C2 116.9(4) . .
C4 C3 C19 122.2(3) . .
C2 C3 C19 120.8(3) . .
O4 N2 O3 124.6(6) . .
O4 N2 C18 119.4(5) . .
O3 N2 C18 116.1(5) . .
C10 C11 C12 119.6(4) . .
C15 C14 C13 120.2(5) . .
C17 C18 C13 120.8(5) . .
C17 C18 N2 118.5(5) . .
C13 C18 N2 120.6(4) . .
C20 C19 C3 109.1(4) . .
C20 C19 C21 110.1(4) . .
C3 C19 C21 109.9(4) . .
C20 C19 C22 108.4(4) . .
C3 C19 C22 111.5(3) . .
C21 C19 C22 107.9(4) . .
O2 C13 C18 119.0(4) . .
O2 C13 C14 122.8(4) . .
C18 C13 C14 118.2(4) . .
C9 C8 C7 121.6(4) . .
C17 C16 C15 119.5(5) . .
C11 C10 C9 120.4(4) . .
C8 C9 C10 119.4(4) . .
C26 C23 C24 110.1(7) . .
C26 C23 C25 111.5(7) . .
C24 C23 C25 104.0(7) . .
C26 C23 C5 113.2(4) . .
C24 C23 C5 110.0(4) . .
C25 C23 C5 107.7(5) . .
C16 C15 C14 120.3(5) . .
C16 C17 C18 121.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.929(3) .
Cu1 O1 1.929(3) 7_656
Cu1 N1 1.934(3) 7_656
Cu1 N1 1.934(3) .
O2 C13 1.372(4) .
O2 C12 1.399(4) .
O1 C2 1.301(4) .
N1 C1 1.340(4) .
N1 C7 1.422(4) .
C1 C6 1.416(5) .
C1 C2 1.454(5) .
C2 C3 1.431(5) .
C4 C3 1.371(5) .
C4 C5 1.430(6) .
C5 C6 1.361(5) .
C5 C23 1.534(5) .
C7 C8 1.389(5) .
C7 C12 1.399(5) .
C12 C11 1.384(5) .
C3 C19 1.536(6) .
N2 O4 1.186(5) .
N2 O3 1.197(5) .
N2 C18 1.487(6) .
C11 C10 1.377(6) .
C14 C15 1.390(6) .
C14 C13 1.392(5) .
C18 C17 1.375(6) .
C18 C13 1.384(6) .
C19 C20 1.534(6) .
C19 C21 1.542(7) .
C19 C22 1.547(5) .
C8 C9 1.379(6) .
C16 C17 1.361(7) .
C16 C15 1.376(7) .
C10 C9 1.391(6) .
C23 C26 1.426(7) .
C23 C24 1.470(8) .
C23 C25 1.498(9) .
