#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:37:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180346 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201558.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_7201558
loop_
_publ_author_name
'Duan, Xianying'
'Lin, Jianguo'
'Li, Yizhi'
'Zhu, Chengjian'
'Meng, Qingjin'
_publ_section_title
;
 Syntheses, structures and properties of a series of organic--inorganic
 complexes based on methylenediisophthalic acid (H4MDIP)
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              207
_journal_paper_doi               10.1039/b709972j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C17 H18 Mg O12, 3(H2 O)'
_chemical_formula_sum            'C17 H24 Mg O15'
_chemical_formula_weight         492.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   8.0984(14)
_cell_length_b                   16.458(3)
_cell_length_c                   16.621(3)
_cell_measurement_reflns_used    9114
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.46
_cell_volume                     2215.3(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11888
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            clolorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         2477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0466
_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)+(0.05P)²+0.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                2033
_reflns_number_total             2477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709972j.txt
_cod_data_source_block           sad
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2215.4(7)
_cod_database_code               7201558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8592(5) 0.2823(2) 0.6822(2) 0.0282(9) Uani 1 1 d . . .
C2 C 0.8898(5) 0.3594(2) 0.7098(2) 0.0322(9) Uani 1 1 d . . .
H2 H 0.9487 0.3670 0.7573 0.039 Uiso 1 1 calc R . .
C3 C 0.8334(5) 0.4259(2) 0.6672(2) 0.0308(9) Uani 1 1 d . . .
C4 C 0.7398(5) 0.4139(2) 0.5977(2) 0.0314(9) Uani 1 1 d . . .
H4 H 0.7004 0.4585 0.5693 0.038 Uiso 1 1 calc R . .
C5 C 0.7047(5) 0.3356(2) 0.5705(2) 0.0261(8) Uani 1 1 d . . .
C6 C 0.7679(5) 0.2706(3) 0.6133(2) 0.0304(9) Uani 1 1 d . . .
H6 H 0.7483 0.2180 0.5952 0.036 Uiso 1 1 calc R . .
C7 C 0.6048(5) 0.3212(2) 0.4951(2) 0.0297(9) Uani 1 1 d . . .
H7A H 0.5563 0.3722 0.4778 0.036 Uiso 1 1 calc R . .
H7B H 0.5153 0.2840 0.5072 0.036 Uiso 1 1 calc R . .
C8 C 0.7080(5) 0.2866(2) 0.4271(2) 0.0295(9) Uani 1 1 d . . .
C9 C 0.8040(5) 0.3364(3) 0.3793(2) 0.0332(9) Uani 1 1 d . . .
H9 H 0.8080 0.3919 0.3898 0.040 Uiso 1 1 calc R . .
C10 C 0.8946(5) 0.3045(2) 0.3157(2) 0.0289(9) Uani 1 1 d . . .
C11 C 0.8933(5) 0.2218(3) 0.3026(2) 0.0307(9) Uani 1 1 d . . .
H11 H 0.9538 0.2003 0.2601 0.037 Uiso 1 1 calc R . .
C12 C 0.8046(5) 0.1705(3) 0.3511(2) 0.0317(9) Uani 1 1 d . . .
C13 C 0.7089(5) 0.2033(2) 0.4128(2) 0.0295(9) Uani 1 1 d . . .
H13 H 0.6451 0.1692 0.4447 0.035 Uiso 1 1 calc R . .
C14 C 0.9318(5) 0.2126(2) 0.7273(2) 0.0313(9) Uani 1 1 d . . .
C15 C 0.8743(5) 0.5115(3) 0.6917(3) 0.0352(10) Uani 1 1 d . . .
C16 C 0.9928(5) 0.3587(2) 0.2630(2) 0.0257(8) Uani 1 1 d . . .
C17 C 0.8079(5) 0.0792(2) 0.3406(2) 0.0294(9) Uani 1 1 d . . .
Mg1 Mg 1.04929(16) 0.16895(8) 0.90080(8) 0.0266(3) Uani 1 1 d . . .
O1 O 0.9099(3) 0.14183(17) 0.69411(16) 0.0331(7) Uani 1 1 d . . .
H1 H 0.9677 0.1080 0.7170 0.050 Uiso 1 1 calc R . .
O2 O 1.0041(4) 0.22324(16) 0.79076(15) 0.0339(7) Uani 1 1 d . . .
O3 O 0.9413(4) 0.51940(17) 0.76052(15) 0.0360(7) Uani 1 1 d . . .
O4 O 0.8442(4) 0.56722(18) 0.64504(17) 0.0365(7) Uani 1 1 d . . .
O5 O 1.0205(4) 0.43032(17) 0.29215(16) 0.0424(8) Uani 1 1 d . . .
H5 H 1.0701 0.4578 0.2588 0.064 Uiso 1 1 calc R . .
O6 O 1.0377(4) 0.33689(17) 0.19540(15) 0.0351(7) Uani 1 1 d . . .
O7 O 0.7610(4) 0.03686(18) 0.39815(16) 0.0400(7) Uani 1 1 d . . .
O8 O 0.8566(4) 0.05283(16) 0.27444(16) 0.0315(6) Uani 1 1 d . . .
O9 O 1.2862(3) 0.22336(17) 0.90202(16) 0.0349(7) Uani 1 1 d . . .
H9B H 1.3484 0.2027 0.8662 0.042 Uiso 1 1 d R . .
H9C H 1.2655 0.2729 0.8918 0.042 Uiso 1 1 d R . .
O10 O 1.0877(4) 0.12431(19) 1.01573(16) 0.0408(8) Uani 1 1 d . . .
H10A H 1.1889 0.1227 1.0293 0.049 Uiso 1 1 d R . .
H10B H 1.0306 0.1486 1.0513 0.049 Uiso 1 1 d R . .
O11 O 0.8168(3) 0.11970(16) 0.90076(17) 0.0330(6) Uani 1 1 d . . .
H11A H 0.7528 0.1437 0.8679 0.040 Uiso 1 1 d R . .
H11B H 0.8182 0.0690 0.8908 0.040 Uiso 1 1 d R . .
O12 O 0.9604(4) 0.27526(17) 0.95013(16) 0.0410(7) Uani 1 1 d . . .
H12A H 0.9393 0.3113 0.9150 0.049 Uiso 1 1 d R . .
H12B H 0.8773 0.2677 0.9805 0.049 Uiso 1 1 d R . .
O13 O 0.3248(4) 0.38509(16) 0.87718(16) 0.0353(7) Uani 1 1 d . . .
H13A H 0.3126 0.3996 0.8285 0.042 Uiso 1 1 d R . .
H13C H 0.2931 0.4228 0.9085 0.042 Uiso 1 1 d R . .
O14 O 0.8226(4) 0.02195(18) 0.55733(18) 0.0408(7) Uani 1 1 d . . .
H14A H 0.7883 0.0359 0.5110 0.049 Uiso 1 1 d R . .
H14C H 0.8009 0.0591 0.5913 0.049 Uiso 1 1 d R . .
O15 O 0.3769(4) 0.05918(19) 0.08889(18) 0.0469(8) Uani 1 1 d . . .
H15A H 0.3710 0.0408 0.1366 0.056 Uiso 1 1 d R . .
H15C H 0.4613 0.0398 0.0654 0.056 Uiso 1 1 d 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 0.0000 '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'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0000 '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
C2 C1 C6 120.2(4) . . ?
C2 C1 C14 118.2(4) . . ?
C6 C1 C14 121.5(4) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 C15 122.1(4) . . ?
C4 C3 C15 118.5(4) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 C7 120.3(3) . . ?
C4 C5 C7 121.5(3) . . ?
C1 C6 C5 121.3(4) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C5 C7 C8 112.4(3) . . ?
C5 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C5 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C13 118.9(4) . . ?
C9 C8 C7 121.0(4) . . ?
C13 C8 C7 120.1(4) . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 C16 120.3(4) . . ?
C9 C10 C16 120.4(3) . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 C17 122.3(4) . . ?
C13 C12 C17 118.6(4) . . ?
C8 C13 C12 120.7(4) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O2 C14 O1 124.1(4) . . ?
O2 C14 C1 120.9(4) . . ?
O1 C14 C1 115.0(3) . . ?
O4 C15 O3 125.2(4) . . ?
O4 C15 C3 119.1(4) . . ?
O3 C15 C3 115.7(4) . . ?
O6 C16 O5 123.7(3) . . ?
O6 C16 C10 121.5(3) . . ?
O5 C16 C10 114.8(3) . . ?
O7 C17 O8 125.5(4) . . ?
O7 C17 C12 117.6(4) . . ?
O8 C17 C12 117.0(4) . . ?
O4 Mg1 O11 93.67(13) 3_746 . ?
O4 Mg1 O12 175.27(15) 3_746 . ?
O11 Mg1 O12 90.86(13) . . ?
O4 Mg1 O2 95.71(12) 3_746 . ?
O11 Mg1 O2 90.46(12) . . ?
O12 Mg1 O2 85.60(12) . . ?
O4 Mg1 O10 89.41(13) 3_746 . ?
O11 Mg1 O10 89.89(13) . . ?
O12 Mg1 O10 89.24(13) . . ?
O2 Mg1 O10 174.83(13) . . ?
O4 Mg1 O9 88.14(13) 3_746 . ?
O11 Mg1 O9 178.19(13) . . ?
O12 Mg1 O9 87.34(13) . . ?
O2 Mg1 O9 89.20(12) . . ?
O10 Mg1 O9 90.28(12) . . ?
C14 O1 H1 109.5 . . ?
C14 O2 Mg1 142.0(3) . . ?
C15 O4 Mg1 140.3(3) . 3_756 ?
C16 O5 H5 109.5 . . ?
Mg1 O9 H9B 111.2 . . ?
Mg1 O9 H9C 103.0 . . ?
H9B O9 H9C 111.1 . . ?
Mg1 O10 H10A 113.6 . . ?
Mg1 O10 H10B 113.1 . . ?
H10A O10 H10B 110.8 . . ?
Mg1 O11 H11A 112.1 . . ?
Mg1 O11 H11B 112.0 . . ?
H11A O11 H11B 109.8 . . ?
Mg1 O12 H12A 112.9 . . ?
Mg1 O12 H12B 112.8 . . ?
H12A O12 H12B 110.5 . . ?
H13A O13 H13C 110.1 . . ?
H14A O14 H14C 109.8 . . ?
H15A O15 H15C 109.9 . . ?
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
C1 C2 1.373(6) . ?
C1 C6 1.376(6) . ?
C1 C14 1.491(5) . ?
C2 C3 1.381(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(6) . ?
C3 C15 1.502(6) . ?
C4 C5 1.395(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(5) . ?
C5 C7 1.510(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.517(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.382(6) . ?
C8 C13 1.390(6) . ?
C9 C10 1.390(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(6) . ?
C10 C16 1.481(5) . ?
C11 C12 1.369(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(6) . ?
C12 C17 1.513(6) . ?
C13 H13 0.9300 . ?
C14 O2 1.220(5) . ?
C14 O1 1.300(5) . ?
C15 O4 1.226(5) . ?
C15 O3 1.272(5) . ?
C16 O6 1.234(4) . ?
C16 O5 1.295(5) . ?
C17 O7 1.243(5) . ?
C17 O8 1.246(5) . ?
Mg1 O4 2.032(3) 3_746 ?
Mg1 O11 2.050(3) . ?
Mg1 O12 2.062(3) . ?
Mg1 O2 2.068(3) . ?
Mg1 O10 2.070(3) . ?
Mg1 O9 2.117(3) . ?
O1 H1 0.8200 . ?
O4 Mg1 2.032(3) 3_756 ?
O5 H5 0.8200 . ?
O9 H9B 0.8501 . ?
O9 H9C 0.8500 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8501 . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8500 . ?
O13 H13A 0.8500 . ?
O13 H13C 0.8499 . ?
O14 H14A 0.8500 . ?
O14 H14C 0.8501 . ?
O15 H15A 0.8500 . ?
O15 H15C 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.82 1.68 2.466(4) 160.8 3_746
O5 H5 O8 0.82 1.76 2.506(4) 150.0 3_755
O9 H9B O6 0.85 1.96 2.785(4) 164.6 4_556
O9 H9C O13 0.85 1.92 2.712(4) 153.8 1_655
O10 H10A O15 0.85 2.10 2.848(4) 147.3 1_656
O10 H10B O13 0.85 2.12 2.780(4) 134.0 4_557
O11 H11A O6 0.85 2.06 2.859(4) 156.3 4_456
O11 H11B O7 0.85 1.86 2.653(4) 154.2 2_655
O12 H12A O15 0.85 2.19 2.881(4) 138.2 4_556
O12 H12B O9 0.85 2.09 2.834(4) 145.4 4_457
O13 H13A O8 0.85 1.91 2.732(4) 160.8 4_456
O13 H13C O14 0.85 1.97 2.772(4) 158.0 3_656
O14 H14A O7 0.85 1.89 2.703(4) 160.1 .
O14 H14C O1 0.85 2.36 3.092(4) 145.0 .
O15 H15A O3 0.85 2.06 2.865(4) 158.7 4_456
O15 H15C O14 0.85 2.03 2.825(5) 155.9 2_654
