#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179562 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/31/4503183.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_4503183
loop_
_publ_author_name
'Williams, Colleen A.'
'Blake, Alexander J.'
'Wilson, Claire'
'Hubberstey, Peter'
'Schröder, Martin'
_publ_section_title
;
 Novel Metal−Organic Frameworks Derived from Group II Metal Cations
 and Aryldicarboxylate Anionic Ligands
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              911
_journal_paper_doi               10.1021/cg700731d
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C48 H46 Mg3 N4 O16'
_chemical_formula_sum            'C48 H46 Mg3 N4 O16'
_chemical_formula_weight         1007.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens
;
geom, except Me protons from difmap
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.965(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1647(13)
_cell_length_b                   17.861(2)
_cell_length_c                   21.044(2)
_cell_measurement_reflns_used    2908
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.3
_cell_volume                     4873.5(9)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material
;
enCIFer (CCDC, 2003); PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15245
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Shelxtl v6.12'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       COLUMN
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.64
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5557
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0755
_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)+(0.1153P)²+5.6831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                3778
_reflns_number_total             5557
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg700731d.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4503183
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.75943(8) 0.74159(6) 0.80571(5) 0.0239(3) Uani 1 1 d . A .
Mg2 Mg 1.0000 0.75266(8) 0.7500 0.0158(3) Uani 1 2 d S . .
O1 O 0.8523(2) 0.80945(16) 0.86783(11) 0.0364(6) Uani 1 1 d . . .
O2 O 0.98173(18) 0.83706(13) 0.81509(11) 0.0302(6) Uani 1 1 d . . .
O3 O 0.83874(18) 0.65081(14) 0.83913(11) 0.0312(6) Uani 1 1 d . . .
O4 O 0.99869(17) 0.67136(13) 0.82011(10) 0.0257(5) Uani 1 1 d . . .
O5 O 0.69075(17) 0.69632(13) 0.71549(10) 0.0237(5) Uani 1 1 d . A .
O6 O 0.83881(16) 0.75486(12) 0.72367(9) 0.0195(5) Uani 1 1 d . A .
O7 O 0.6429(2) 0.7157(2) 0.85352(13) 0.0503(8) Uani 1 1 d . . .
O8 O 0.6786(2) 0.84211(18) 0.77242(14) 0.0535(9) Uani 1 1 d D . .
N1 N 0.5480(3) 0.7959(2) 0.90217(17) 0.0464(9) Uani 1 1 d . . .
C1 C 0.9285(3) 0.8470(2) 0.85892(16) 0.0324(9) Uani 1 1 d . . .
C2 C 0.9613(3) 0.9117(2) 0.90441(16) 0.0350(9) Uani 1 1 d . . .
C3 C 1.0358(3) 0.9637(2) 0.89021(17) 0.0378(9) Uani 1 1 d . . .
H3 H 1.0609 0.9595 0.8507 0.045 Uiso 1 1 calc R . .
C4 C 0.9245(3) 0.9185(2) 0.96090(17) 0.0356(9) Uani 1 1 d . . .
H4A H 0.8725 0.8851 0.9696 0.043 Uiso 1 1 calc R . .
C5 C 0.9622(3) 0.9746(2) 1.00732(16) 0.0334(9) Uani 1 1 d . . .
C6 C 0.9278(3) 0.9800(2) 1.06716(18) 0.0396(10) Uani 1 1 d . . .
H6 H 0.8794 0.9448 1.0780 0.048 Uiso 1 1 calc R . .
C7 C 0.9344(3) 0.64078(19) 0.84980(15) 0.0243(7) Uani 1 1 d . . .
C8 C 0.9758(2) 0.58862(18) 0.90472(15) 0.0239(7) Uani 1 1 d . . .
C9 C 0.9091(2) 0.55109(19) 0.93671(15) 0.0228(7) Uani 1 1 d . . .
H9A H 0.8369 0.5567 0.9230 0.027 Uiso 1 1 calc R . .
C10 C 0.9463(2) 0.50400(18) 0.98998(15) 0.0222(7) Uani 1 1 d . . .
C11 C 1.0833(3) 0.5804(2) 0.92484(17) 0.0284(8) Uani 1 1 d . . .
H11A H 1.1295 0.6062 0.9025 0.034 Uiso 1 1 calc R . .
C12 C 1.1217(3) 0.5355(2) 0.97623(17) 0.0280(8) Uani 1 1 d . . .
H12 H 1.1942 0.5307 0.9894 0.034 Uiso 1 1 calc R . .
C13 C 0.7610(2) 0.72314(17) 0.68935(14) 0.0191(6) Uani 1 1 d . . .
C14 C 0.7487(2) 0.72298(18) 0.61758(14) 0.0200(6) Uani 1 1 d . A .
C15 C 0.6747(2) 0.67465(19) 0.58198(14) 0.0230(7) Uani 1 1 d . . .
H15A H 0.6361 0.6416 0.6040 0.030(10) Uiso 1 1 calc R A .
C16 C 0.8035(2) 0.77127(18) 0.58644(14) 0.0207(7) Uani 1 1 d . . .
H16A H 0.8533 0.8032 0.6108 0.025 Uiso 1 1 calc R A .
C17 C 0.7869(2) 0.77447(18) 0.51776(14) 0.0208(7) Uani 1 1 d . . .
C18 C 0.8414(3) 0.8247(2) 0.48373(15) 0.0257(7) Uani 1 1 d . . .
H18A H 0.8898 0.8584 0.5071 0.031 Uiso 1 1 calc R A .
C19 C 0.5638(3) 0.7532(3) 0.8546(2) 0.0497(12) Uani 1 1 d . . .
H19A H 0.5107 0.7505 0.8179 0.060 Uiso 1 1 calc R . .
C20 C 0.6255(6) 0.8002(5) 0.9593(3) 0.138(4) Uani 1 1 d . . .
H20A H 0.6818 0.7655 0.9554 0.208 Uiso 1 1 calc R . .
H20B H 0.5951 0.7867 0.9970 0.208 Uiso 1 1 calc R . .
H20C H 0.6526 0.8514 0.9643 0.208 Uiso 1 1 calc R . .
C21 C 0.4578(3) 0.8429(3) 0.8984(3) 0.0567(13) Uani 1 1 d . . .
H21A H 0.4788 0.8956 0.9011 0.085 Uiso 1 1 calc R . .
H21B H 0.4218 0.8310 0.9343 0.085 Uiso 1 1 calc R . .
H21C H 0.4115 0.8340 0.8574 0.085 Uiso 1 1 calc R . .
C22 C 0.7073(10) 0.9006(5) 0.7920(7) 0.097(5) Uiso 0.446(7) 1 d PD A 1
H22 H 0.7523 0.9035 0.8324 0.116 Uiso 0.446(7) 1 calc PR A 1
N2 N 0.6802(6) 0.9622(4) 0.7608(4) 0.051(2) Uiso 0.446(7) 1 d PD A 1
C23 C 0.5719(7) 0.9798(8) 0.7577(7) 0.086(5) Uiso 0.446(7) 1 d PD . 1
H23A H 0.5812 1.0257 0.7808 0.129 Uiso 0.446(7) 1 calc PR A 1
H23B H 0.5455 0.9487 0.7895 0.129 Uiso 0.446(7) 1 d PR A 1
H23C H 0.5336 0.9689 0.7145 0.129 Uiso 0.446(7) 1 d PR A 1
C24 C 0.7443(12) 1.0279(7) 0.7586(10) 0.129(7) Uiso 0.446(7) 1 d PD A 1
H24A H 0.7024 1.0731 0.7594 0.193 Uiso 0.446(7) 1 calc PR A 1
H24B H 0.7737 1.0271 0.7189 0.193 Uiso 0.446(7) 1 calc PR A 1
H24C H 0.8002 1.0279 0.7960 0.193 Uiso 0.446(7) 1 calc PR A 1
C22' C 0.7401(6) 0.8955(3) 0.7571(4) 0.0416(19) Uiso 0.554(7) 1 d PD A 2
H22B H 0.7908 0.8762 0.7344 0.050 Uiso 0.554(7) 1 calc PR A 2
N2' N 0.7485(6) 0.9671(3) 0.7654(3) 0.056(2) Uiso 0.554(7) 1 d PD A 2
C23' C 0.6927(11) 1.0074(7) 0.8078(7) 0.128(6) Uiso 0.554(7) 1 d PD A 2
H23D H 0.7409 1.0244 0.8459 0.192 Uiso 0.554(7) 1 calc PR A 2
H23E H 0.6409 0.9744 0.8213 0.192 Uiso 0.554(7) 1 calc PR A 2
H23F H 0.6584 1.0509 0.7850 0.192 Uiso 0.554(7) 1 calc PR A 2
C24' C 0.8233(9) 1.0180(6) 0.7441(7) 0.098(4) Uiso 0.554(7) 1 d PD A 2
H24D H 0.7865 1.0574 0.7170 0.147 Uiso 0.554(7) 1 calc PR A 2
H24E H 0.8671 0.9900 0.7193 0.147 Uiso 0.554(7) 1 calc PR A 2
H24F H 0.8663 1.0407 0.7819 0.147 Uiso 0.554(7) 1 calc PR A 2
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'
Mg Mg 0.0486 0.0363 '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
O3 Mg1 O7 91.99(12) . .
O3 Mg1 O1 92.20(12) . .
O7 Mg1 O1 103.85(13) . .
O3 Mg1 O5 97.02(11) . .
O7 Mg1 O5 96.63(12) . .
O1 Mg1 O5 157.21(12) . .
O3 Mg1 O8 177.60(13) . .
O7 Mg1 O8 88.70(14) . .
O1 Mg1 O8 85.40(12) . .
O5 Mg1 O8 85.18(10) . .
O3 Mg1 O6 94.27(10) . .
O7 Mg1 O6 157.66(12) . .
O1 Mg1 O6 97.32(11) . .
O5 Mg1 O6 61.33(8) . .
O8 Mg1 O6 85.94(11) . .
O3 Mg1 C13 98.48(11) . .
O7 Mg1 C13 126.66(13) . .
O1 Mg1 C13 127.57(12) . .
O5 Mg1 C13 30.35(9) . .
O8 Mg1 C13 82.93(11) . .
O6 Mg1 C13 31.08(9) . .
O3 Mg1 Mg2 73.74(8) . .
O7 Mg1 Mg2 165.09(10) . .
O1 Mg1 Mg2 73.07(8) . .
O5 Mg1 Mg2 89.55(7) . .
O8 Mg1 Mg2 105.39(11) . .
O6 Mg1 Mg2 32.79(6) . .
C13 Mg1 Mg2 61.46(8) . .
O4 Mg2 O4 91.03(14) 2_756 .
O4 Mg2 O2 91.31(10) 2_756 2_756
O4 Mg2 O2 173.47(9) . 2_756
O4 Mg2 O2 173.47(9) 2_756 .
O4 Mg2 O2 91.31(10) . .
O2 Mg2 O2 87.03(15) 2_756 .
O4 Mg2 O6 87.58(9) 2_756 .
O4 Mg2 O6 93.93(9) . .
O2 Mg2 O6 92.26(9) 2_756 .
O2 Mg2 O6 86.18(9) . .
O4 Mg2 O6 93.93(9) 2_756 2_756
O4 Mg2 O6 87.58(9) . 2_756
O2 Mg2 O6 86.18(9) 2_756 2_756
O2 Mg2 O6 92.26(9) . 2_756
O6 Mg2 O6 177.86(14) . 2_756
O4 Mg2 Mg1 108.20(7) 2_756 .
O4 Mg2 Mg1 67.05(6) . .
O2 Mg2 Mg1 117.86(8) 2_756 .
O2 Mg2 Mg1 67.24(7) . .
O6 Mg2 Mg1 34.24(6) . .
O6 Mg2 Mg1 145.97(6) 2_756 .
O4 Mg2 Mg1 67.05(6) 2_756 2_756
O4 Mg2 Mg1 108.20(7) . 2_756
O2 Mg2 Mg1 67.24(7) 2_756 2_756
O2 Mg2 Mg1 117.86(8) . 2_756
O6 Mg2 Mg1 145.97(6) . 2_756
O6 Mg2 Mg1 34.24(6) 2_756 2_756
Mg1 Mg2 Mg1 173.65(6) . 2_756
C1 O1 Mg1 129.4(2) . .
C1 O2 Mg2 136.5(3) . .
C7 O3 Mg1 129.0(2) . .
C7 O4 Mg2 138.2(2) . .
C13 O5 Mg1 90.83(18) . .
C13 O6 Mg2 144.6(2) . .
C13 O6 Mg1 87.27(18) . .
Mg2 O6 Mg1 112.97(9) . .
C19 O7 Mg1 126.5(3) . .
C22 O8 Mg1 121.7(6) . .
C22' O8 Mg1 113.0(4) . .
C19 N1 C20 119.2(4) . .
C19 N1 C21 122.5(4) . .
C20 N1 C21 118.2(4) . .
O1 C1 O2 126.5(3) . .
O1 C1 C2 117.6(3) . .
O2 C1 C2 115.9(4) . .
C4 C2 C3 119.1(3) . .
C4 C2 C1 120.9(4) . .
C3 C2 C1 119.8(3) . .
C6 C3 C2 121.1(4) 5_777 .
C2 C4 C5 121.7(4) . .
C6 C5 C5 119.6(4) . 5_777
C6 C5 C4 122.1(4) . .
C5 C5 C4 118.3(4) 5_777 .
C3 C6 C5 120.0(4) 5_777 .
O3 C7 O4 126.1(3) . .
O3 C7 C8 116.3(3) . .
O4 C7 C8 117.5(3) . .
C9 C8 C11 119.7(3) . .
C9 C8 C7 120.0(3) . .
C11 C8 C7 120.3(3) . .
C8 C9 C10 121.0(3) . .
C10 C10 C9 119.1(3) 5_767 .
C10 C10 C12 119.0(3) 5_767 5_767
C9 C10 C12 121.8(3) . 5_767
C12 C11 C8 120.7(3) . .
C11 C12 C10 120.4(3) . 5_767
O5 C13 O6 120.2(3) . .
O5 C13 C14 119.1(3) . .
O6 C13 C14 120.6(3) . .
O5 C13 Mg1 58.81(15) . .
O6 C13 Mg1 61.65(15) . .
C14 C13 Mg1 170.0(2) . .
C16 C14 C15 120.3(3) . .
C16 C14 C13 120.8(3) . .
C15 C14 C13 118.8(3) . .
C18 C15 C14 120.3(3) 7_666 .
C14 C16 C17 120.8(3) . .
C18 C17 C17 118.9(3) . 7_666
C18 C17 C16 122.4(3) . .
C17 C17 C16 118.7(4) 7_666 .
C15 C18 C17 121.0(3) 7_666 .
O7 C19 N1 125.2(4) . .
O8 C22 N2 122.6(11) . .
C22 N2 C24 126.2(9) . .
C22 N2 C23 112.8(8) . .
C24 N2 C23 113.3(8) . .
N2 C23 C23 165.5(9) . 2_656
N2' C22' O8 136.0(7) . .
C22' N2' C23' 122.4(7) . .
C22' N2' C24' 128.3(7) . .
C23' N2' C24' 108.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O3 1.990(3) .
Mg1 O7 2.028(3) .
Mg1 O1 2.029(3) .
Mg1 O5 2.117(2) .
Mg1 O8 2.142(3) .
Mg1 O6 2.180(2) .
Mg1 C13 2.474(3) .
Mg1 Mg2 3.5677(11) .
Mg2 O4 2.072(2) 2_756
Mg2 O4 2.072(2) .
Mg2 O2 2.079(2) 2_756
Mg2 O2 2.079(2) .
Mg2 O6 2.099(2) .
Mg2 O6 2.099(2) 2_756
Mg2 Mg1 3.5677(12) 2_756
O1 C1 1.249(5) .
O2 C1 1.264(4) .
O3 C7 1.253(4) .
O4 C7 1.260(4) .
O5 C13 1.251(4) .
O6 C13 1.279(4) .
O7 C19 1.240(5) .
O8 C22 1.162(9) .
O8 C22' 1.326(6) .
N1 C19 1.304(5) .
N1 C20 1.438(7) .
N1 C21 1.446(5) .
C1 C2 1.514(5) .
C2 C4 1.364(5) .
C2 C3 1.419(6) .
C3 C6 1.378(5) 5_777
C4 C5 1.426(5) .
C5 C6 1.414(5) .
C5 C5 1.420(8) 5_777
C6 C3 1.378(5) 5_777
C7 C8 1.511(4) .
C8 C9 1.370(4) .
C8 C11 1.413(5) .
C9 C10 1.419(4) .
C10 C10 1.411(6) 5_767
C10 C12 1.423(4) 5_767
C11 C12 1.371(5) .
C12 C10 1.423(4) 5_767
C13 C14 1.491(4) .
C14 C16 1.363(4) .
C14 C15 1.415(4) .
C15 C18 1.362(4) 7_666
C16 C17 1.425(4) .
C17 C18 1.418(4) .
C17 C17 1.420(6) 7_666
C18 C15 1.362(4) 7_666
C22 N2 1.299(7) .
N2 C24 1.450(7) .
N2 C23 1.451(7) .
C23 C23 1.865(19) 2_656
C22' N2' 1.294(6) .
N2' C23' 1.443(7) .
N2' C24' 1.466(7) .
