#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104364.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_7104364
loop_
_publ_author_name
'Wang, Miao'
'Xie, Ming-Hua'
'Wu, Chuan-De'
'Wang, Yan-Guang'
_publ_section_title
;
 From one to three: a serine derivate manipulated homochiral
 metal-organic framework.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2396
_journal_page_last               2398
_journal_paper_doi               10.1039/b823323c
_journal_volume                  34
_journal_year                    2009
_chemical_absolute_configuration S
_chemical_formula_moiety         'C18 H20 Cl2 Cu2 N4 O6, H2 O'
_chemical_formula_sum            'C18 H22 Cl2 Cu2 N4 O7'
_chemical_formula_weight         604.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.344(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3787(2)
_cell_length_b                   6.6130(1)
_cell_length_c                   16.8336(2)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.24
_cell_volume                     1124.17(3)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9767
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_gt           0.0371
_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)+(0.0289P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                3721
_reflns_number_total             4669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823323c.txt
_cod_data_source_block           New
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7104364
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0541
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.80916(5) -1.00399(7) 0.48872(2) 0.03589(19) Uani 1 1 d . . .
Cu2 Cu -0.83606(4) -0.44908(7) -0.00716(2) 0.03034(16) Uani 1 1 d . . .
Cl1 Cl -1.01746(10) -1.12166(19) 0.44132(6) 0.0401(3) Uani 1 1 d . . .
Cl2 Cl -1.03988(9) -0.58577(18) -0.05181(5) 0.0356(3) Uani 1 1 d . . .
O1 O -0.4793(3) -0.3618(5) 0.12894(15) 0.0435(8) Uani 1 1 d . . .
O2 O -0.6740(3) -0.3047(5) 0.04503(15) 0.0352(7) Uani 1 1 d . . .
O3 O -0.6641(3) -0.7171(5) -0.02360(15) 0.0468(8) Uani 1 1 d . . .
H3A H -0.6212 -0.7604 -0.0552 0.070 Uiso 1 1 calc R . .
O4 O -0.4603(3) 0.0547(6) -0.36283(16) 0.0597(10) Uani 1 1 d . . .
O5 O -0.6453(3) 0.1314(5) -0.45272(15) 0.0415(8) Uani 1 1 d . . .
O6 O -0.6634(3) -0.2742(5) -0.52624(16) 0.0557(10) Uani 1 1 d . . .
H6B H -0.6260 -0.3257 -0.5592 0.084 Uiso 1 1 calc R . .
O101 O -0.4806(8) -0.0908(11) 0.2606(4) 0.149(3) Uani 1 1 d . . .
H01A H -0.541(9) -0.172(17) 0.255(6) 0.179 Uiso 1 1 d . . .
H01B H -0.483(7) 0.067(19) 0.241(4) 0.179 Uiso 1 1 d . . .
N1 N -0.8065(3) -0.8514(7) 0.38727(17) 0.0359(9) Uani 1 1 d . . .
N2 N -0.7897(3) -0.6136(5) 0.09684(15) 0.0259(8) Uani 1 1 d . . .
H2B H -0.8224 -0.7411 0.0870 0.031 Uiso 1 1 calc R . .
N3 N -0.8340(3) -0.3217(6) -0.11338(16) 0.0293(8) Uani 1 1 d . . .
N4 N -0.7805(3) -0.1584(6) -0.40540(16) 0.0280(8) Uani 1 1 d . . .
H4B H -0.8228 -0.2798 -0.4135 0.034 Uiso 1 1 calc R . .
C1 C -0.8357(4) -0.6543(8) 0.3810(2) 0.0390(12) Uani 1 1 d . . .
H1A H -0.8502 -0.5865 0.4265 0.047 Uiso 1 1 calc R . .
C2 C -0.8453(4) -0.5484(7) 0.3098(2) 0.0369(11) Uani 1 1 d . . .
H2A H -0.8673 -0.4119 0.3075 0.044 Uiso 1 1 calc R . .
C3 C -0.8223(3) -0.6440(7) 0.24167(19) 0.0293(10) Uani 1 1 d . . .
C4 C -0.7877(4) -0.8460(7) 0.2482(2) 0.0368(11) Uani 1 1 d . . .
H4A H -0.7699 -0.9160 0.2041 0.044 Uiso 1 1 calc R . .
C5 C -0.7802(4) -0.9417(8) 0.3223(2) 0.0433(11) Uani 1 1 d . . .
H5A H -0.7553 -1.0771 0.3268 0.052 Uiso 1 1 calc R . .
C6 C -0.8392(3) -0.5234(7) 0.16335(19) 0.0338(10) Uani 1 1 d . . .
H6A H -0.8795 -0.3970 0.1578 0.041 Uiso 1 1 calc R . .
C7 C -0.6427(3) -0.6191(7) 0.1143(2) 0.0305(10) Uani 1 1 d . . .
H7A H -0.6060 -0.6550 0.1716 0.037 Uiso 1 1 calc R . .
C8 C -0.5944(4) -0.4133(8) 0.0959(2) 0.0329(11) Uani 1 1 d . . .
C9 C -0.6000(4) -0.7721(7) 0.0580(2) 0.0425(12) Uani 1 1 d . . .
H9A H -0.5046 -0.7692 0.0649 0.051 Uiso 1 1 calc R . .
H9B H -0.6259 -0.9075 0.0701 0.051 Uiso 1 1 calc R . .
C10 C -0.8046(4) -0.1252(7) -0.1183(2) 0.0354(10) Uani 1 1 d . . .
H10A H -0.7885 -0.0462 -0.0714 0.043 Uiso 1 1 calc R . .
C11 C -0.7977(3) -0.0377(7) -0.1921(2) 0.0353(10) Uani 1 1 d . . .
H11A H -0.7767 0.0987 -0.1938 0.042 Uiso 1 1 calc R . .
C12 C -0.8213(3) -0.1490(7) -0.26220(19) 0.0275(10) Uani 1 1 d . . .
C13 C -0.8479(4) -0.3532(7) -0.2564(2) 0.0401(12) Uani 1 1 d . . .
H13A H -0.8611 -0.4363 -0.3022 0.048 Uiso 1 1 calc R . .
C14 C -0.8545(4) -0.4309(8) -0.1810(2) 0.0392(11) Uani 1 1 d . . .
H14A H -0.8745 -0.5673 -0.1777 0.047 Uiso 1 1 calc R . .
C15 C -0.8240(4) -0.0436(7) -0.3420(2) 0.0345(11) Uani 1 1 d . . .
H15A H -0.8522 0.0898 -0.3507 0.041 Uiso 1 1 calc R . .
C16 C -0.6350(4) -0.1881(7) -0.3861(2) 0.0371(11) Uani 1 1 d . . .
H16A H -0.6027 -0.2327 -0.3295 0.044 Uiso 1 1 calc R . .
C17 C -0.5746(4) 0.0114(8) -0.4001(2) 0.0388(12) Uani 1 1 d . . .
C18 C -0.6014(5) -0.3424(8) -0.4452(2) 0.0506(13) Uani 1 1 d . . .
H18A H -0.5063 -0.3516 -0.4386 0.061 Uiso 1 1 calc R . .
H18B H -0.6348 -0.4748 -0.4352 0.061 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O5 Cu1 N1 91.01(13) 1_546 . ?
O5 Cu1 N4 81.59(12) 1_546 1_546 ?
N1 Cu1 N4 170.96(13) . 1_546 ?
O5 Cu1 Cl1 167.32(9) 1_546 . ?
N1 Cu1 Cl1 94.20(10) . . ?
N4 Cu1 Cl1 94.10(9) 1_546 . ?
O5 Cu1 O6 84.17(13) 1_546 1_546 ?
N1 Cu1 O6 98.85(13) . 1_546 ?
N4 Cu1 O6 75.34(11) 1_546 1_546 ?
Cl1 Cu1 O6 106.38(9) . 1_546 ?
O2 Cu2 N3 90.60(12) . . ?
O2 Cu2 N2 82.27(12) . . ?
N3 Cu2 N2 163.72(12) . . ?
O2 Cu2 Cl2 169.88(9) . . ?
N3 Cu2 Cl2 94.24(10) . . ?
N2 Cu2 Cl2 95.17(9) . . ?
O2 Cu2 Cl2 81.43(9) . 2_355 ?
N3 Cu2 Cl2 93.03(11) . 2_355 ?
N2 Cu2 Cl2 100.31(9) . 2_355 ?
Cl2 Cu2 Cl2 89.44(2) . 2_355 ?
C8 O2 Cu2 112.7(3) . . ?
C9 O3 H3A 109.5 . . ?
C17 O5 Cu1 110.7(3) . 1_564 ?
C18 O6 Cu1 106.8(2) . 1_564 ?
C18 O6 H6B 109.5 . . ?
Cu1 O6 H6B 142.2 1_564 . ?
H01A O101 H01B 129(10) . . ?
C5 N1 C1 117.3(4) . . ?
C5 N1 Cu1 121.7(3) . . ?
C1 N1 Cu1 121.0(3) . . ?
C6 N2 C7 112.6(3) . . ?
C6 N2 Cu2 112.8(3) . . ?
C7 N2 Cu2 102.3(2) . . ?
C6 N2 H2B 109.6 . . ?
C7 N2 H2B 109.6 . . ?
Cu2 N2 H2B 109.6 . . ?
C14 N3 C10 118.0(3) . . ?
C14 N3 Cu2 120.7(3) . . ?
C10 N3 Cu2 121.2(2) . . ?
C15 N4 C16 112.3(3) . . ?
C15 N4 Cu1 112.0(3) . 1_564 ?
C16 N4 Cu1 101.3(2) . 1_564 ?
C15 N4 H4B 110.3 . . ?
C16 N4 H4B 110.3 . . ?
Cu1 N4 H4B 110.3 1_564 . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 117.9(3) . . ?
C2 C3 C6 118.4(4) . . ?
C4 C3 C6 123.7(3) . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
N1 C5 C4 123.8(5) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
N2 C6 C3 117.4(4) . . ?
N2 C6 H6A 121.3 . . ?
C3 C6 H6A 121.3 . . ?
N2 C7 C8 108.2(3) . . ?
N2 C7 C9 109.1(3) . . ?
C8 C7 C9 108.3(3) . . ?
N2 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
C9 C7 H7A 110.4 . . ?
O1 C8 O2 123.8(4) . . ?
O1 C8 C7 119.1(4) . . ?
O2 C8 C7 117.1(3) . . ?
O3 C9 C7 107.0(3) . . ?
O3 C9 H9A 110.3 . . ?
C7 C9 H9A 110.3 . . ?
O3 C9 H9B 110.3 . . ?
C7 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
N3 C10 C11 121.3(4) . . ?
N3 C10 H10A 119.3 . . ?
C11 C10 H10A 119.4 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 117.6(3) . . ?
C11 C12 C15 119.0(4) . . ?
C13 C12 C15 123.4(3) . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
N3 C14 C13 123.6(4) . . ?
N3 C14 H14A 118.2 . . ?
C13 C14 H14A 118.2 . . ?
N4 C15 C12 117.7(4) . . ?
N4 C15 H15A 121.2 . . ?
C12 C15 H15A 121.2 . . ?
N4 C16 C17 106.8(4) . . ?
N4 C16 C18 108.7(3) . . ?
C17 C16 C18 108.7(3) . . ?
N4 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
C18 C16 H16A 110.8 . . ?
O4 C17 O5 122.2(5) . . ?
O4 C17 C16 120.5(4) . . ?
O5 C17 C16 117.2(3) . . ?
O6 C18 C16 106.9(3) . . ?
O6 C18 H18A 110.4 . . ?
C16 C18 H18A 110.4 . . ?
O6 C18 H18B 110.4 . . ?
C16 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.973(3) 1_546 ?
Cu1 N1 1.989(3) . ?
Cu1 N4 2.016(3) 1_546 ?
Cu1 Cl1 2.2626(11) . ?
Cu1 O6 2.392(3) 1_546 ?
Cu2 O2 1.957(3) . ?
Cu2 N3 1.981(3) . ?
Cu2 N2 2.023(3) . ?
Cu2 Cl2 2.2633(10) . ?
Cu2 Cl2 3.0010(12) 2_355 ?
O1 C8 1.243(4) . ?
O2 C8 1.266(5) . ?
O3 C9 1.428(5) . ?
O3 H3A 0.8200 . ?
O4 C17 1.241(4) . ?
O5 C17 1.285(5) . ?
O5 Cu1 1.973(3) 1_564 ?
O6 C18 1.440(5) . ?
O6 Cu1 2.392(3) 1_564 ?
O6 H6B 0.8200 . ?
O101 H01A 0.81(9) . ?
O101 H01B 1.09(11) . ?
N1 C5 1.329(5) . ?
N1 C1 1.337(6) . ?
N2 C6 1.463(4) . ?
N2 C7 1.486(4) . ?
N2 H2B 0.9100 . ?
N3 C14 1.323(5) . ?
N3 C10 1.342(6) . ?
N4 C15 1.463(4) . ?
N4 C16 1.483(5) . ?
N4 Cu1 2.016(3) 1_564 ?
N4 H4B 0.9100 . ?
C1 C2 1.371(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.378(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(6) . ?
C3 C6 1.516(5) . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.507(6) . ?
C7 C9 1.521(5) . ?
C7 H7A 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.386(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.364(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(6) . ?
C12 C15 1.509(5) . ?
C13 C14 1.386(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.503(7) . ?
C16 C18 1.520(6) . ?
C16 H16A 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
