#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:45:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180052 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/46/7034683.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_7034683
loop_
_publ_author_name
'Chen, Di-Ming'
'Ma, Jian-Gong'
'Cheng, Peng'
_publ_section_title
;
 Solvent-induced secondary building unit (SBU) variations in a series of
 Cu(ii) metal-organic frameworks derived from a bifunctional ligand.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8926
_journal_page_last               8931
_journal_paper_doi               10.1039/c5dt00994d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '0.25(C72 H48 Cl5.5 Cu8 N24 O16)'
_chemical_formula_sum            'C18 H12 Cl1.38 Cu2 N6 O4'
_chemical_formula_weight         552.16
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0918(3)
_cell_length_b                   28.8888(15)
_cell_length_c                   19.0752(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3908.0(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5317
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0623
_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)+(0.1259P)²+10.1798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                1632
_reflns_number_total             1975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00994d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7034682--7034684.cif.'
_cod_database_code               7034683
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Others
 Fixed Sof: C0A(0.5) H0A(0.5) C5(0.5) H5(0.5) C1AA(0.5) H1AA(0.5) C19(0.5)
 H19(0.5) Cl1(0.09375)
 Fixed U12: Cu2(0) Cl3(0) Cu4(0) N4(0) C8(0) C10(0) C1(0) Cl1(0)
 Fixed U13: Cu1(0) Cu2(0) Cl3(0) Cu4(0) N4(0) C8(0) C10(0) C1(0) Cl1(0)
 Fixed U23: Cu1(0) Cu2(0) Cl3(0) Cu4(0) Cl1(0)
 Fixed Uiso: H7(0.041) H0A(0.108) H5(0.093) H1AA(0.086) H19(0.106)
 Fixed X: Cu1(0.25) Cl3(0.5) Cu4(0) N4(0) H7(0.2745) C8(0) C10(0) H0A(0.2604)
 H5(0.2676) H1AA(0.2371) H19(0.251) C1(0) Cl1(0.5)
 Fixed Y: Cu1(0.25) Cu2(0) Cu4(0) H7(0.1858) H0A(0.0723) H5(0.1233)
 H1AA(0.1705) H19(0.1179) Cl1(0)
 Fixed Z: Cu1(0.5) Cu2(0) Cl3(0.5) Cu4(0) H7(0.3608) H0A(0.191) H5(0.2895)
 H1AA(0.237) H19(0.1441) Cl1(0)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x, -y, -z'
4 '-x, y, -z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y+1/2, -z'
9 '-x, -y, -z'
10 'x, y, -z'
11 '-x, y, z'
12 'x, -y, z'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y+1/2, -z'
15 '-x+1/2, y+1/2, z'
16 'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.2500 0.2500 0.5000 0.0209(4) Uani 1 d 4 S T P
Cu2 Cu 0.1881(3) 0.0000 0.0000 0.0471(7) Uani 0.774(4) d 4 S T P
Cl3 Cl 0.5000 0.18201(6) 0.5000 0.0277(5) Uani 1 d 4 S T P
Cu4 Cu 0.0000 0.0000 0.0000 0.0433(17) Uani 0.452(8) d 8 S T P
N3 N 0.0970(4) 0.21746(11) 0.42564(16) 0.0236(7) Uani 1 d 1 . . .
N4 N 0.0000 0.17595(19) 0.3389(3) 0.0357(13) Uani 1 d 2 S T P
C7 C 0.1500(6) 0.19191(15) 0.3729(2) 0.0340(10) Uani 1 d 1 . . .
H7 H 0.2745 0.1858 0.3608 0.041 Uiso 1 calc 1 R . .
C8 C 0.0000 0.1468(3) 0.2767(4) 0.056(2) Uani 1 d 2 DS T P
C10 C 0.0000 0.0906(4) 0.1600(5) 0.087(3) Uani 1 d 2 DS T P
C0A C 0.158(2) 0.0911(5) 0.2015(7) 0.090(5) Uani 0.50 d 1 D U .
H0A H 0.2604 0.0723 0.1910 0.108 Uiso 0.50 calc 1 R . .
C5 C 0.161(2) 0.1211(5) 0.2615(7) 0.077(4) Uani 0.50 d 1 D U .
H5 H 0.2676 0.1233 0.2895 0.093 Uiso 0.50 calc 1 R . .
C1AA C 0.142(2) 0.1486(5) 0.2314(6) 0.072(4) Uani 0.50 d 1 D U .
H1AA H 0.2371 0.1705 0.2370 0.086 Uiso 0.50 d 1 R . .
C19 C 0.148(2) 0.1177(5) 0.1741(8) 0.088(5) Uani 0.50 d 1 D U .
H19 H 0.2510 0.1179 0.1441 0.106 Uiso 0.50 d 1 R . .
C1 C 0.0000 0.0560(4) 0.0911(6) 0.074(3) Uani 1 d 2 S T P
O2 O 0.1581(11) 0.0468(2) 0.0746(3) 0.126(3) Uani 1 d 1 . . .
Cl1 Cl 0.5000 0.0000 0.0000 0.0696(16) Uani 0.75 d 8 S T P
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
Cl3 Cu1 Cl3 180.0 . 13_556
N3 Cu1 Cl3 90.83(9) 13_556 13_556
N3 Cu1 Cl3 90.83(9) 6 13_556
N3 Cu1 Cl3 89.17(9) 13_556 .
N3 Cu1 Cl3 90.83(9) 10_556 .
N3 Cu1 Cl3 89.17(9) 10_556 13_556
N3 Cu1 Cl3 89.17(9) 6 .
N3 Cu1 Cl3 89.17(9) . 13_556
N3 Cu1 Cl3 90.83(9) . .
N3 Cu1 N3 89.31(18) 13_556 6
N3 Cu1 N3 90.69(18) 13_556 10_556
N3 Cu1 N3 90.69(18) 6 .
N3 Cu1 N3 180.00(16) 10_556 6
N3 Cu1 N3 89.31(18) 10_556 .
N3 Cu1 N3 179.999(1) 13_556 .
Cu4 Cu2 Cu2 0.0 . 9
Cu4 Cu2 O2 83.8(2) . 10
Cu4 Cu2 O2 83.8(2) . .
Cu4 Cu2 O2 83.8(2) . 12
Cu4 Cu2 O2 83.8(2) . 3
Cu4 Cu2 Cl1 180.0 . .
O2 Cu2 Cu2 83.8(2) . 9
O2 Cu2 Cu2 83.8(2) 12 9
O2 Cu2 Cu2 83.8(2) 10 9
O2 Cu2 Cu2 83.8(2) 3 9
O2 Cu2 O2 167.6(5) . 3
O2 Cu2 O2 86.5(4) 3 10
O2 Cu2 O2 92.2(4) 3 12
O2 Cu2 O2 92.2(4) . 10
O2 Cu2 O2 167.6(5) 12 10
O2 Cu2 O2 86.5(4) . 12
O2 Cu2 Cl1 96.2(2) 3 .
O2 Cu2 Cl1 96.2(2) 12 .
O2 Cu2 Cl1 96.2(2) 10 .
O2 Cu2 Cl1 96.2(2) . .
Cl1 Cu2 Cu2 180.0 . 9
Cu1 Cl3 Cu1 84.14(5) 7_556 .
Cu2 Cu4 Cu2 180.0 . 9
Cu2 Cu4 C1 90.0 9 9
Cu2 Cu4 C1 90.0 . 9
Cu2 Cu4 C1 90.0 9 .
Cu2 Cu4 C1 90.0 . .
Cu2 Cu4 O2 60.26(18) 9 2
Cu2 Cu4 O2 119.74(18) 9 10
Cu2 Cu4 O2 60.26(18) 9 9
Cu2 Cu4 O2 60.26(18) . 3
Cu2 Cu4 O2 119.74(18) 9 3
Cu2 Cu4 O2 60.26(18) 9 4
Cu2 Cu4 O2 119.74(18) . 11
Cu2 Cu4 O2 60.26(18) 9 11
Cu2 Cu4 O2 119.74(18) 9 .
Cu2 Cu4 O2 119.74(18) . 2
Cu2 Cu4 O2 60.26(18) . .
Cu2 Cu4 O2 119.74(18) . 4
Cu2 Cu4 O2 119.74(18) 9 12
Cu2 Cu4 O2 119.74(18) . 9
Cu2 Cu4 O2 60.26(18) . 10
Cu2 Cu4 O2 60.26(18) . 12
C1 Cu4 C1 179.999(1) . 9
O2 Cu4 C1 87.0(2) 10 9
O2 Cu4 C1 93.0(2) 12 9
O2 Cu4 C1 150.26(18) 11 9
O2 Cu4 C1 29.74(18) 9 9
O2 Cu4 C1 93.0(2) 10 .
O2 Cu4 C1 87.0(2) 2 .
O2 Cu4 C1 29.74(18) 11 .
O2 Cu4 C1 87.0(2) 12 .
O2 Cu4 C1 29.74(18) 3 9
O2 Cu4 C1 93.0(2) 2 9
O2 Cu4 C1 29.74(18) . .
O2 Cu4 C1 150.26(18) 9 .
O2 Cu4 C1 150.26(18) . 9
O2 Cu4 C1 150.26(18) 3 .
O2 Cu4 C1 93.0(2) 4 .
O2 Cu4 C1 87.0(2) 4 9
O2 Cu4 O2 78.0(3) 9 2
O2 Cu4 O2 106.5(4) 9 12
O2 Cu4 O2 102.0(3) . 2
O2 Cu4 O2 106.5(4) 11 10
O2 Cu4 O2 78.0(3) 11 4
O2 Cu4 O2 180.0(3) 12 4
O2 Cu4 O2 59.5(4) . 11
O2 Cu4 O2 102.0(3) 9 10
O2 Cu4 O2 120.5(4) 4 2
O2 Cu4 O2 59.5(4) 4 10
O2 Cu4 O2 102.0(3) 3 4
O2 Cu4 O2 120.5(4) 9 11
O2 Cu4 O2 180.0(3) 10 2
O2 Cu4 O2 120.5(4) . 3
O2 Cu4 O2 59.5(4) 9 3
O2 Cu4 O2 73.5(4) . 12
O2 Cu4 O2 106.5(4) . 4
O2 Cu4 O2 180.0(3) 11 3
O2 Cu4 O2 73.5(4) 11 2
O2 Cu4 O2 78.0(3) . 10
O2 Cu4 O2 102.0(3) 11 12
O2 Cu4 O2 73.5(4) 3 10
O2 Cu4 O2 78.0(3) 3 12
O2 Cu4 O2 73.5(4) 9 4
O2 Cu4 O2 120.5(4) 12 10
O2 Cu4 O2 59.5(4) 12 2
O2 Cu4 O2 180.0 . 9
O2 Cu4 O2 106.5(4) 3 2
N3 N3 Cu1 122.52(9) 11 .
C7 N3 Cu1 130.7(3) . .
C7 N3 N3 106.7(2) . 11
C7 N4 C7 106.4(5) 11 .
C7 N4 C8 126.8(2) 11 .
C7 N4 C8 126.8(2) . .
N3 C7 N4 110.0(4) . .
C5 C8 N4 118.6(6) 11 .
C5 C8 N4 118.6(6) . .
C5 C8 C5 110.0(12) . 11
C1AA C8 N4 120.5(6) . .
C1AA C8 N4 120.5(6) 11 .
C1AA C8 C5 42.5(8) 11 11
C1AA C8 C5 120.5(8) . 11
C1AA C8 C5 120.5(8) 11 .
C1AA C8 C5 42.5(8) . .
C1AA C8 C1AA 98.9(14) 11 .
C0A C10 C0A 109.5(14) . 11
C0A C10 C1 117.7(8) 11 .
C0A C10 C1 117.7(8) . .
C19 C10 C0A 40.3(9) . .
C19 C10 C0A 121.3(10) 11 .
C19 C10 C0A 121.3(10) . 11
C19 C10 C0A 40.3(9) 11 11
C19 C10 C19 103.4(16) 11 .
C19 C10 C1 121.0(7) 11 .
C19 C10 C1 121.0(7) . .
C10 C0A C5 118.6(13) . .
C8 C5 C0A 118.4(13) . .
C8 C1AA C1AA 40.6(7) . 11
C8 C1AA C19 119.9(12) . .
C19 C1AA C1AA 91.5(9) . 11
C10 C19 C1AA 120.4(14) . .
C10 C1 Cu4 174.3(6) . .
O2 C1 Cu4 69.8(7) . .
O2 C1 Cu4 69.8(7) 11 .
O2 C1 C10 110.2(7) . .
O2 C1 C10 110.2(7) 11 .
O2 C1 O2 139.6(13) . 11
Cu2 O2 Cu4 35.91(12) . .
C1 O2 Cu2 116.3(8) . .
C1 O2 Cu4 80.4(7) . .
Cu2 Cl1 Cu2 180.0 9_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl3 2.6460(14) .
Cu1 Cl3 2.6461(14) 13_556
Cu1 N3 2.018(3) 6
Cu1 N3 2.018(3) 10_556
Cu1 N3 2.018(3) .
Cu1 N3 2.018(3) 13_556
Cu2 Cu2 2.668(4) 9
Cu2 Cu4 1.334(2) .
Cu2 O2 1.975(5) 3
Cu2 O2 1.975(5) 10
Cu2 O2 1.975(5) .
Cu2 O2 1.975(5) 12
Cu2 Cl1 2.212(2) .
Cl3 Cu1 2.6460(14) 7_556
Cu4 Cu2 1.334(2) 9
Cu4 C1 2.375(12) .
Cu4 C1 2.375(12) 9
Cu4 O2 2.261(6) 12
Cu4 O2 2.261(6) 4
Cu4 O2 2.261(6) 10
Cu4 O2 2.261(6) .
Cu4 O2 2.261(6) 9
Cu4 O2 2.261(6) 11
Cu4 O2 2.261(6) 3
Cu4 O2 2.261(6) 2
N3 N3 1.376(6) 11
N3 C7 1.303(5) .
N4 C7 1.328(5) 11
N4 C7 1.328(5) .
N4 C8 1.456(8) .
C8 C5 1.391(12) .
C8 C5 1.391(12) 11
C8 C1AA 1.330(12) .
C8 C1AA 1.330(12) 11
C10 C0A 1.369(14) 11
C10 C0A 1.369(14) .
C10 C19 1.334(14) .
C10 C19 1.334(14) 11
C10 C1 1.651(14) .
C0A C5 1.436(14) .
C1AA C1AA 2.02(3) 11
C1AA C19 1.412(13) .
C1 O2 1.195(8) 11
C1 O2 1.195(8) .
Cl1 Cu2 2.212(2) 9_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.048 -0.186 0.108 2377 603 ' '
