#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:23:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/01/7210121.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_7210121
loop_
_publ_author_name
'Liu, Guang-Zhen'
'Li, Shi-Hui'
'Li, Xiao-Ling'
'Xin, Ling-Yun'
'Wang, Li-Ya'
_publ_section_title
;
 Three series of MOFs featuring various metal(ii)-carboxylate chains
 cross-linked by dipyridyl-typed coligands: synthesis, structure, and
 solvent-dependent luminescence
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4571
_journal_paper_doi               10.1039/c3ce40109j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C20 H10 Cl4 Cu N2 O4'
_chemical_formula_weight         547.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.162(3)
_cell_length_b                   13.601(3)
_cell_length_c                   10.898(2)
_cell_measurement_reflns_used    8190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.39
_cell_volume                     2099.1(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22400
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  0.8208
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0239
_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)+(0.0275P)²+0.5192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                3178
_reflns_number_total             3471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40109j.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7210121
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'
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 0.028344(18) 0.87085(2) 0.72098(3) 0.02644(8) Uani 1 1 d .
N1 N 0.45570(15) 0.68909(19) -0.1367(2) 0.0337(6) Uani 1 1 d .
N2 N 0.11609(15) 0.85501(17) 0.5752(2) 0.0293(5) Uani 1 1 d .
O1 O -0.08649(12) 0.86572(14) 0.62194(19) 0.0336(5) Uani 1 1 d .
O2 O -0.09160(15) 1.02918(17) 0.6293(2) 0.0487(6) Uani 1 1 d .
O3 O -0.13628(12) 1.09279(15) 0.32446(18) 0.0314(4) Uani 1 1 d .
O4 O -0.07913(14) 0.94112(16) 0.3141(2) 0.0447(5) Uani 1 1 d .
C1 C -0.12516(18) 0.9495(2) 0.6027(2) 0.0299(6) Uani 1 1 d .
C2 C -0.21993(17) 0.9452(2) 0.5378(3) 0.0300(6) Uani 1 1 d .
C3 C -0.30194(19) 0.9216(2) 0.6023(3) 0.0390(7) Uani 1 1 d .
C4 C -0.38723(19) 0.9109(2) 0.5425(4) 0.0439(8) Uani 1 1 d .
C5 C -0.39202(19) 0.9243(2) 0.4163(4) 0.0458(9) Uani 1 1 d .
C6 C -0.31130(19) 0.9520(2) 0.3522(3) 0.0392(7) Uani 1 1 d .
C7 C -0.22600(17) 0.9652(2) 0.4132(3) 0.0305(6) Uani 1 1 d .
C8 C -0.13922(17) 0.9997(2) 0.3436(2) 0.0283(6) Uani 1 1 d .
C9 C 0.38165(19) 0.7485(2) -0.1551(3) 0.0372(7) Uani 1 1 d .
H9 H 0.3665 0.7659 -0.2353 0.045 Uiso 1 1 calc R
C10 C 0.3270(2) 0.7849(2) -0.0615(3) 0.0383(7) Uani 1 1 d .
H10 H 0.2761 0.8256 -0.0796 0.046 Uiso 1 1 calc R
C11 C 0.3467(2) 0.7618(2) 0.0586(3) 0.0346(7) Uani 1 1 d .
C12 C 0.4255(2) 0.7025(3) 0.0783(3) 0.0616(11) Uani 1 1 d .
H12 H 0.4435 0.6857 0.1576 0.074 Uiso 1 1 calc R
C13 C 0.4764(2) 0.6691(3) -0.0206(3) 0.0575(10) Uani 1 1 d .
H13 H 0.5289 0.6299 -0.0052 0.069 Uiso 1 1 calc R
C14 C 0.2849(2) 0.7966(3) 0.1589(3) 0.0377(7) Uani 1 1 d .
H14 H 0.2325 0.8341 0.1372 0.045 Uiso 1 1 calc R
C15 C 0.29800(19) 0.7789(2) 0.2769(3) 0.0345(7) Uani 1 1 d .
H15 H 0.3520 0.7441 0.2985 0.041 Uiso 1 1 calc R
C16 C 0.20518(17) 0.8254(2) 0.5929(3) 0.0322(6) Uani 1 1 d .
H16 H 0.2278 0.8210 0.6728 0.039 Uiso 1 1 calc R
C17 C 0.26460(18) 0.8013(2) 0.4976(3) 0.0333(6) Uani 1 1 d .
H17 H 0.3254 0.7793 0.5143 0.040 Uiso 1 1 calc R
C18 C 0.23475(18) 0.8094(2) 0.3776(3) 0.0306(6) Uani 1 1 d .
C19 C 0.1431(2) 0.8421(3) 0.3602(3) 0.0469(8) Uani 1 1 d .
H19 H 0.1194 0.8499 0.2812 0.056 Uiso 1 1 calc R
C20 C 0.0872(2) 0.8631(3) 0.4598(3) 0.0447(8) Uani 1 1 d .
H20 H 0.0257 0.8841 0.4456 0.054 Uiso 1 1 calc R
Cl1 Cl -0.29543(6) 0.90652(8) 0.75945(9) 0.0608(3) Uani 1 1 d .
Cl2 Cl -0.48673(6) 0.87868(7) 0.62348(13) 0.0710(3) Uani 1 1 d .
Cl3 Cl -0.49672(6) 0.90610(9) 0.34016(13) 0.0847(4) Uani 1 1 d .
Cl4 Cl -0.31570(6) 0.96891(7) 0.19597(8) 0.0614(3) Uani 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'
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
O1 Cu1 O3 167.15(8) . 2_575
O1 Cu1 N2 94.21(9) . .
O3 Cu1 N2 89.99(9) 2_575 .
O1 Cu1 N1 89.19(9) . 3_466
O3 Cu1 N1 93.27(9) 2_575 3_466
N2 Cu1 N1 149.93(10) . 3_466
C13 N1 C9 116.1(2) . .
C13 N1 Cu1 122.23(19) . 3_564
C9 N1 Cu1 121.64(19) . 3_564
C20 N2 C16 116.9(2) . .
C20 N2 Cu1 123.02(18) . .
C16 N2 Cu1 119.75(19) . .
C1 O1 Cu1 114.49(17) . .
C8 O3 Cu1 111.53(16) . 2_574
O2 C1 O1 125.8(3) . .
O2 C1 C2 119.3(3) . .
O1 C1 C2 114.8(2) . .
C7 C2 C3 119.1(3) . .
C7 C2 C1 120.2(2) . .
C3 C2 C1 120.7(3) . .
C4 C3 C2 121.0(3) . .
C4 C3 Cl1 120.1(2) . .
C2 C3 Cl1 118.9(2) . .
C3 C4 C5 119.7(3) . .
C3 C4 Cl2 120.1(3) . .
C5 C4 Cl2 120.1(2) . .
C4 C5 C6 119.5(3) . .
C4 C5 Cl3 120.1(2) . .
C6 C5 Cl3 120.4(3) . .
C7 C6 C5 120.6(3) . .
C7 C6 Cl4 119.2(2) . .
C5 C6 Cl4 120.2(2) . .
C2 C7 C6 119.7(3) . .
C2 C7 C8 119.9(2) . .
C6 C7 C8 120.3(3) . .
O4 C8 O3 125.7(3) . .
O4 C8 C7 120.0(3) . .
O3 C8 C7 114.3(2) . .
N1 C9 C10 123.3(3) . .
N1 C9 H9 118.4 . .
C10 C9 H9 118.4 . .
C9 C10 C11 120.6(3) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C11 C12 116.2(3) . .
C10 C11 C14 120.6(3) . .
C12 C11 C14 123.1(3) . .
C13 C12 C11 119.4(3) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
N1 C13 C12 124.3(3) . .
N1 C13 H13 117.8 . .
C12 C13 H13 117.8 . .
C15 C14 C11 125.3(3) . .
C15 C14 H14 117.4 . .
C11 C14 H14 117.4 . .
C14 C15 C18 126.0(3) . .
C14 C15 H15 117.0 . .
C18 C15 H15 117.0 . .
N2 C16 C17 122.6(3) . .
N2 C16 H16 118.7 . .
C17 C16 H16 118.7 . .
C16 C17 C18 120.6(2) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C19 116.3(3) . .
C17 C18 C15 119.8(2) . .
C19 C18 C15 123.9(3) . .
C20 C19 C18 119.9(3) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
N2 C20 C19 123.7(3) . .
N2 C20 H20 118.2 . .
C19 C20 H20 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9532(19) .
Cu1 O3 1.9629(18) 2_575
Cu1 N2 2.029(2) .
Cu1 N1 2.032(2) 3_466
N1 C13 1.327(4) .
N1 C9 1.339(3) .
N1 Cu1 2.032(2) 3_564
N2 C20 1.327(4) .
N2 C16 1.338(3) .
O1 C1 1.282(3) .
O2 C1 1.218(3) .
O3 C8 1.284(3) .
O3 Cu1 1.9629(18) 2_574
O4 C8 1.209(3) .
C1 C2 1.518(3) .
C2 C7 1.388(4) .
C2 C3 1.395(4) .
C3 C4 1.380(4) .
C3 Cl1 1.727(4) .
C4 C5 1.390(5) .
C4 Cl2 1.719(3) .
C5 C6 1.391(4) .
C5 Cl3 1.717(3) .
C6 C7 1.390(4) .
C6 Cl4 1.719(3) .
C7 C8 1.518(4) .
C9 C10 1.373(4) .
C9 H9 0.9300 .
C10 C11 1.376(4) .
C10 H10 0.9300 .
C11 C12 1.393(4) .
C11 C14 1.478(4) .
C12 C13 1.374(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.322(4) .
C14 H14 0.9300 .
C15 C18 1.476(4) .
C15 H15 0.9300 .
C16 C17 1.376(4) .
C16 H16 0.9300 .
C17 C18 1.379(4) .
C17 H17 0.9300 .
C18 C19 1.386(4) .
C19 C20 1.373(4) .
C19 H19 0.9300 .
C20 H20 0.9300 .
