#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:06:20 +0300 (Fri, 06 May 2016) $
#$Revision: 182671 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/88/7038880.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_7038880
loop_
_publ_author_name
'Hussain, Navid'
'Bhardwaj, Vimal K.'
_publ_section_title
;
 The influence of different coordination environments on one-dimensional
 Cu(ii) coordination polymers for the photo-degradation of organic dyes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7697
_journal_page_last               7707
_journal_paper_doi               10.1039/c6dt00612d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C27 H27 Cl2 Cu3 N7 O6'
_chemical_formula_sum            'C27 H27 Cl2 Cu3 N7 O6'
_chemical_formula_weight         807.08
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2015-06-03 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                82.402(2)
_cell_angle_beta                 82.701(2)
_cell_angle_gamma                78.506(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2012(5)
_cell_length_b                   12.0131(6)
_cell_length_c                   14.1568(6)
_cell_measurement_temperature    296.15
_cell_volume                     1676.09(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63591
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.39
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.713
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0837P)²+5.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                7486
_reflns_number_total             8370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00612d2.cif
_cod_data_source_block           vb37
_cod_depositor_comments
'Adding full bibliography for 7038878--7038881.cif.'
_cod_database_code               7038880
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C15(H15), C5(H5), C10(H10), C3(H3), C2(H2), C11(H11),
 C4(H4), C17(H17), C12(H12), C19(H19), C18(H18), C22(H22), C25(H25)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -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_posn
Cu1 Cu 1.00934(4) 0.50336(3) 0.24930(3) 0.01848(11) Uani 1 d .
Cu2 Cu 0.94591(4) 0.68306(3) -0.07239(3) 0.01940(11) Uani 1 d .
Cu3 Cu 0.95090(4) 0.32212(4) 0.57312(3) 0.02294(12) Uani 1 d .
Cl2 Cl 0.83483(8) 0.38340(7) 0.71920(5) 0.02246(17) Uani 1 d .
Cl1 Cl 0.82999(8) 0.65847(7) -0.19695(5) 0.02150(16) Uani 1 d .
O1 O 1.1043(2) 0.6926(2) -0.15665(17) 0.0259(5) Uani 1 d .
O2 O 0.7938(2) 0.6606(2) 0.02636(17) 0.0230(5) Uani 1 d .
O3 O 0.7978(2) 0.3941(2) 0.49896(17) 0.0243(5) Uani 1 d .
O4 O 1.1101(3) 0.2577(2) 0.63068(19) 0.0306(6) Uani 1 d .
N2 N 0.9680(3) 0.5836(2) 0.11831(19) 0.0185(5) Uani 1 d .
O6 O 0.8900(3) 0.8737(2) -0.0781(2) 0.0380(7) Uani 1 d .
O5 O 0.8837(3) 0.1586(2) 0.5884(2) 0.0379(7) Uani 1 d .
N3 N 0.8135(3) 0.5296(2) 0.26289(19) 0.0179(5) Uani 1 d .
C16 C 1.2745(3) 0.3016(3) 0.4998(2) 0.0225(6) Uani 1 d .
C7 C 1.1756(3) 0.5995(3) 0.0385(2) 0.0202(6) Uani 1 d .
H7 H 1.2112 0.5621 0.0940 0.024 Uiso 1 calc R
N4 N 0.9706(3) 0.4324(2) 0.38520(19) 0.0179(5) Uani 1 d .
C6 C 1.2663(3) 0.6350(3) -0.0409(2) 0.0218(6) Uani 1 d .
C9 C 0.7468(3) 0.5828(3) 0.1892(2) 0.0183(6) Uani 1 d .
N1 N 1.0473(3) 0.6170(2) 0.03615(18) 0.0182(5) Uani 1 d .
C21 C 1.2348(4) 0.2524(3) 0.5933(3) 0.0231(7) Uani 1 d .
N5 N 1.0518(3) 0.3739(2) 0.45382(19) 0.0177(5) Uani 1 d .
C14 C 0.8419(3) 0.4359(3) 0.4169(2) 0.0183(6) Uani 1 d .
C8 C 0.8383(3) 0.6127(3) 0.1041(2) 0.0173(6) Uani 1 d .
C20 C 1.3384(4) 0.1956(4) 0.6492(3) 0.0345(9) Uani 1 d .
H20 H 1.3155 0.1617 0.7105 0.041 Uiso 1 calc R
C15 C 1.1809(3) 0.3620(3) 0.4344(2) 0.0204(6) Uani 1 d .
H15 H 1.2148 0.3942 0.3752 0.024 Uiso 1 calc R
N7 N 0.9519(5) 1.0458(3) -0.1223(3) 0.0445(9) Uani 1 d .
N6 N 0.9339(5) -0.0343(3) 0.6248(3) 0.0456(10) Uani 1 d .
C5 C 1.4012(4) 0.6238(4) -0.0232(3) 0.0337(8) Uani 1 d .
H5 H 1.4263 0.5928 0.0370 0.040 Uiso 1 calc R
C10 C 0.6075(4) 0.6033(3) 0.1968(3) 0.0266(7) Uani 1 d .
H10 H 0.5613 0.6401 0.1455 0.032 Uiso 1 calc R
C13 C 0.7479(3) 0.4946(3) 0.3462(2) 0.0193(6) Uani 1 d .
C3 C 1.4580(4) 0.7032(4) -0.1829(3) 0.0372(9) Uani 1 d .
H3 H 1.5215 0.7270 -0.2303 0.045 Uiso 1 calc R
C2 C 1.3280(4) 0.7137(3) -0.2026(3) 0.0303(8) Uani 1 d .
H2 H 1.3055 0.7434 -0.2637 0.036 Uiso 1 calc R
C11 C 0.5384(4) 0.5673(4) 0.2832(3) 0.0298(8) Uani 1 d .
H11 H 0.4448 0.5805 0.2902 0.036 Uiso 1 calc R
C1 C 1.2266(3) 0.6806(3) -0.1325(2) 0.0214(6) Uani 1 d .
C4 C 1.4970(4) 0.6573(5) -0.0924(3) 0.0427(11) Uani 1 d .
H4 H 1.5857 0.6497 -0.0794 0.051 Uiso 1 calc R
C17 C 1.4122(4) 0.2936(4) 0.4674(3) 0.0327(8) Uani 1 d .
H17 H 1.4368 0.3265 0.4061 0.039 Uiso 1 calc R
C12 C 0.6089(4) 0.5117(3) 0.3591(3) 0.0261(7) Uani 1 d .
H12 H 0.5639 0.4867 0.4169 0.031 Uiso 1 calc R
C19 C 1.4725(4) 0.1888(4) 0.6159(3) 0.0424(10) Uani 1 d .
H19 H 1.5380 0.1509 0.6549 0.051 Uiso 1 calc R
C18 C 1.5116(4) 0.2384(4) 0.5237(3) 0.0416(10) Uani 1 d .
H18 H 1.6020 0.2342 0.5013 0.050 Uiso 1 calc R
C22 C 0.9603(5) 0.0697(3) 0.6139(3) 0.0359(9) Uani 1 d .
H22 H 1.0453 0.0768 0.6267 0.043 Uiso 1 calc R
C25 C 0.9736(5) 0.9344(4) -0.1086(3) 0.0356(9) Uani 1 d .
H25 H 1.0614 0.8970 -0.1235 0.043 Uiso 1 calc R
C27 C 0.8189(9) 1.1105(6) -0.1052(8) 0.101(3) Uani 1 d .
H27A H 0.7568 1.0773 -0.1330 0.151 Uiso 1 calc GR
H27B H 0.8167 1.1879 -0.1336 0.151 Uiso 1 calc GR
H27C H 0.7940 1.1097 -0.0374 0.151 Uiso 1 calc GR
C26 C 1.0590(7) 1.1103(5) -0.1542(4) 0.0560(14) Uani 1 d .
H26A H 1.0681 1.1551 -0.1048 0.084 Uiso 1 calc GR
H26B H 1.0374 1.1600 -0.2112 0.084 Uiso 1 calc GR
H26C H 1.1420 1.0584 -0.1675 0.084 Uiso 1 calc GR
C23 C 0.8048(8) -0.0541(6) 0.6082(8) 0.094(3) Uani 1 d .
H23A H 0.7480 0.0176 0.5903 0.141 Uiso 1 calc GR
H23B H 0.7643 -0.0910 0.6656 0.141 Uiso 1 calc GR
H23C H 0.8159 -0.1020 0.5575 0.141 Uiso 1 calc GR
C24 C 1.0343(7) -0.1341(4) 0.6503(4) 0.0616(16) Uani 1 d .
H24A H 1.0590 -0.1785 0.5971 0.092 Uiso 1 calc GR
H24B H 0.9980 -0.1796 0.7045 0.092 Uiso 1 calc GR
H24C H 1.1123 -0.1102 0.6663 0.092 Uiso 1 calc GR
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'
Cl Cl 0.1484 0.1585 '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
Cl2 Cu1 Cl1 98.39(3) 2_766 2_765
N2 Cu1 Cl2 97.90(8) . 2_766
N2 Cu1 Cl1 97.96(8) . 2_765
N3 Cu1 Cl2 131.85(8) . 2_766
N3 Cu1 Cl1 129.76(8) . 2_765
N3 Cu1 N2 78.51(11) . .
N3 Cu1 N4 78.79(11) . .
N4 Cu1 Cl2 97.62(8) . 2_766
N4 Cu1 Cl1 96.07(8) . 2_765
N4 Cu1 N2 157.29(11) . .
O1 Cu2 Cl1 91.64(8) . .
O1 Cu2 O2 173.22(10) . .
O1 Cu2 O6 91.74(12) . .
O1 Cu2 N1 92.75(11) . .
O2 Cu2 Cl1 93.11(7) . .
O2 Cu2 O6 92.35(11) . .
O6 Cu2 Cl1 98.35(9) . .
N1 Cu2 Cl1 149.47(9) . .
N1 Cu2 O2 80.71(10) . .
N1 Cu2 O6 111.69(12) . .
O3 Cu3 Cl2 92.89(8) . .
O3 Cu3 O5 90.23(11) . .
O4 Cu3 Cl2 92.75(9) . .
O4 Cu3 O3 173.25(11) . .
O4 Cu3 O5 92.87(12) . .
O4 Cu3 N5 92.25(11) . .
O5 Cu3 Cl2 96.11(9) . .
N5 Cu3 Cl2 143.00(8) . .
N5 Cu3 O3 81.01(10) . .
N5 Cu3 O5 120.21(12) . .
Cu3 Cl2 Cu1 97.23(3) . 2_766
Cu2 Cl1 Cu1 95.43(3) . 2_765
C1 O1 Cu2 126.6(2) . .
C8 O2 Cu2 110.0(2) . .
C14 O3 Cu3 109.6(2) . .
C21 O4 Cu3 128.5(2) . .
N1 N2 Cu1 133.7(2) . .
C8 N2 Cu1 116.3(2) . .
C8 N2 N1 110.0(3) . .
C25 O6 Cu2 120.7(3) . .
C22 O5 Cu3 120.0(3) . .
C9 N3 Cu1 119.5(2) . .
C9 N3 C13 121.1(3) . .
C13 N3 Cu1 119.3(2) . .
C21 C16 C15 123.5(3) . .
C17 C16 C21 119.9(3) . .
C17 C16 C15 116.6(3) . .
N1 C7 C6 122.9(3) . .
N5 N4 Cu1 133.3(2) . .
C14 N4 Cu1 116.2(2) . .
C14 N4 N5 110.4(3) . .
C5 C6 C7 116.3(3) . .
C5 C6 C1 119.9(3) . .
C1 C6 C7 123.8(3) . .
N3 C9 C8 112.3(3) . .
N3 C9 C10 121.0(3) . .
C10 C9 C8 126.8(3) . .
N2 N1 Cu2 114.0(2) . .
C7 N1 Cu2 127.6(2) . .
C7 N1 N2 118.3(3) . .
O4 C21 C16 124.5(3) . .
O4 C21 C20 118.5(3) . .
C20 C21 C16 117.0(3) . .
N4 N5 Cu3 113.5(2) . .
C15 N5 Cu3 127.9(2) . .
C15 N5 N4 118.6(3) . .
O3 C14 N4 125.5(3) . .
O3 C14 C13 120.8(3) . .
N4 C14 C13 113.8(3) . .
O2 C8 N2 125.1(3) . .
O2 C8 C9 121.5(3) . .
N2 C8 C9 113.4(3) . .
C19 C20 C21 122.0(4) . .
N5 C15 C16 123.3(3) . .
C25 N7 C27 120.5(5) . .
C25 N7 C26 122.7(5) . .
C27 N7 C26 116.8(5) . .
C22 N6 C23 121.0(5) . .
C22 N6 C24 122.0(5) . .
C23 N6 C24 117.0(5) . .
C4 C5 C6 121.9(4) . .
C9 C10 C11 118.3(3) . .
N3 C13 C14 111.9(3) . .
N3 C13 C12 121.3(3) . .
C12 C13 C14 126.8(3) . .
C2 C3 C4 121.1(4) . .
C3 C2 C1 121.9(4) . .
C12 C11 C10 120.1(3) . .
O1 C1 C6 124.7(3) . .
O1 C1 C2 118.5(3) . .
C6 C1 C2 116.8(3) . .
C5 C4 C3 118.4(4) . .
C18 C17 C16 122.0(4) . .
C13 C12 C11 118.2(3) . .
C20 C19 C18 120.9(4) . .
C17 C18 C19 118.2(4) . .
O5 C22 N6 126.5(5) . .
O6 C25 N7 126.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl2 2.4040(9) 2_766
Cu1 Cl1 2.4120(9) 2_765
Cu1 N2 2.027(3) .
Cu1 N3 1.948(3) .
Cu1 N4 2.023(3) .
Cu2 Cl1 2.3242(9) .
Cu2 O1 1.896(2) .
Cu2 O2 1.987(2) .
Cu2 O6 2.240(3) .
Cu2 N1 1.953(3) .
Cu3 Cl2 2.3777(9) .
Cu3 O3 1.982(2) .
Cu3 O4 1.890(3) .
Cu3 O5 2.183(3) .
Cu3 N5 1.958(3) .
Cl2 Cu1 2.4040(9) 2_766
Cl1 Cu1 2.4120(9) 2_765
O1 C1 1.311(4) .
O2 C8 1.266(4) .
O3 C14 1.267(4) .
O4 C21 1.307(4) .
N2 N1 1.391(4) .
N2 C8 1.333(4) .
O6 C25 1.231(5) .
O5 C22 1.232(5) .
N3 C9 1.338(4) .
N3 C13 1.341(4) .
C16 C21 1.420(5) .
C16 C15 1.438(5) .
C16 C17 1.410(5) .
C7 C6 1.437(4) .
C7 N1 1.288(4) .
N4 N5 1.384(4) .
N4 C14 1.327(4) .
C6 C5 1.407(5) .
C6 C1 1.415(5) .
C9 C8 1.479(4) .
C9 C10 1.385(5) .
C21 C20 1.411(5) .
N5 C15 1.294(4) .
C14 C13 1.485(4) .
C20 C19 1.380(6) .
N7 C25 1.304(6) .
N7 C27 1.431(9) .
N7 C26 1.456(7) .
N6 C22 1.315(5) .
N6 C23 1.437(8) .
N6 C24 1.452(7) .
C5 C4 1.373(6) .
C10 C11 1.394(5) .
C13 C12 1.383(5) .
C3 C2 1.367(6) .
C3 C4 1.400(6) .
C2 C1 1.419(5) .
C11 C12 1.390(5) .
C17 C18 1.378(6) .
C19 C18 1.405(6) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.500 0.000 -0.404 261.4 43.2
