#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:25:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179895 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/91/7019199.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_7019199
loop_
_publ_author_name
'Saha, Debraj'
'Sen, Rupam'
'Maity, Tanmoy'
'Koner, Subratanath'
_publ_section_title
;
 Porous magnesium carboxylate framework: synthesis, X-ray crystal
 structure, gas adsorption property and heterogeneous catalytic aldol
 condensation reaction.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7399
_journal_page_last               7408
_journal_paper_doi               10.1039/c2dt00057a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C7 H5 Mg N O5'
_chemical_formula_weight         207.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.1070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7856(2)
_cell_length_b                   10.2316(2)
_cell_length_c                   8.55530(10)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     763.13(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CAMERON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11652
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+0.3069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                1641
_reflns_number_total             1794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt00057a.txt
_cod_data_source_block           try
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7019199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mg1 Mg 0.86224(4) 0.56418(4) 0.20130(4) 0.01704(15) Uani 1 1 d
O4 O 0.90143(10) 0.64683(9) 0.42707(10) 0.0223(2) Uani 1 1 d
C1 C 1.21024(14) 0.55259(12) 0.14162(14) 0.0185(3) Uani 1 1 d
O3 O 1.08814(11) 0.58329(11) 0.19094(12) 0.0310(3) Uani 1 1 d
O2 O 0.77415(11) 0.49164(12) -0.00937(11) 0.0351(3) Uani 1 1 d
C2 C 1.35640(13) 0.57803(12) 0.25038(14) 0.0171(2) Uani 1 1 d
O5 O 0.89194(12) 0.37869(10) 0.29920(13) 0.0363(3) Uani 1 1 d
C3 C 1.49652(13) 0.53487(12) 0.20916(13) 0.0171(2) Uani 1 1 d
C4 C 1.35777(14) 0.65064(13) 0.38729(15) 0.0224(3) Uani 1 1 d
N1 N 1.63161(11) 0.56896(10) 0.28682(11) 0.0162(2) Uani 1 1 d
O1 O 0.79606(11) 0.74894(10) 0.11536(11) 0.0270(2) Uani 1 1 d
C7 C 1.63144(13) 0.64393(12) 0.41566(13) 0.0174(3) Uani 1 1 d
C6 C 1.49782(15) 0.68287(13) 0.47259(15) 0.0229(3) Uani 1 1 d
C5 C 0.78864(13) 0.68513(12) 0.49286(14) 0.0179(3) Uani 1 1 d
H3 H 1.5033 0.4810 0.1177 0.024 Uiso 1 1 d
H1 H 1.2612 0.6782 0.4258 0.036 Uiso 1 1 d
H2 H 1.5032 0.7289 0.5681 0.027 Uiso 1 1 d
H5 H 0.9504 0.3761 0.3915 0.050 Uiso 1 1 d
H4 H 0.9288 0.3126 0.2442 0.050 Uiso 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'
O O 0.0106 0.0060 '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'
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 O2 105.61(4) . .
O3 Mg1 O5 91.79(5) . .
O2 Mg1 O5 92.25(5) . .
O3 Mg1 O1 97.48(5) . .
O2 Mg1 O1 87.65(5) . .
O5 Mg1 O1 170.40(5) . .
O3 Mg1 O4 87.18(4) . .
O2 Mg1 O4 166.94(4) . .
O5 Mg1 O4 89.94(4) . .
O1 Mg1 O4 88.06(4) . .
O3 Mg1 N1 162.24(4) . 1_455
O2 Mg1 N1 92.14(4) . 1_455
O5 Mg1 N1 87.81(4) . 1_455
O1 Mg1 N1 82.60(4) . 1_455
O4 Mg1 N1 75.07(4) . 1_455
C5 O4 Mg1 119.19(7) . .
O3 C1 O2 126.85(11) . 3_765
O3 C1 C2 116.82(11) . .
O2 C1 C2 116.24(11) 3_765 .
C1 O3 Mg1 153.08(9) . .
C1 O2 Mg1 151.21(9) 3_765 .
C4 C2 C3 117.92(11) . .
C4 C2 C1 122.02(11) . .
C3 C2 C1 119.94(11) . .
N1 C3 C2 123.43(11) . .
C2 C4 C6 119.04(11) . .
C3 N1 C7 117.85(10) . .
C3 N1 Mg1 128.14(8) . 1_655
C7 N1 Mg1 111.94(8) . 1_655
C5 O1 Mg1 140.69(9) 4_575 .
N1 C7 C6 122.71(11) . .
N1 C7 C5 115.03(10) . 1_655
C6 C7 C5 122.25(11) . 1_655
C7 C6 C4 118.76(11) . .
O1 C5 O4 125.70(11) 4_576 .
O1 C5 C7 117.97(11) 4_576 1_455
O4 C5 C7 116.31(10) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O3 2.0071(10) .
Mg1 O2 2.0133(10) .
Mg1 O5 2.0779(11) .
Mg1 O1 2.0848(10) .
Mg1 O4 2.0976(9) .
Mg1 N1 2.2383(10) 1_455
O4 C5 1.2610(15) .
C1 O3 1.2407(15) .
C1 O2 1.2418(15) 3_765
C1 C2 1.5123(16) .
O2 C1 1.2418(15) 3_765
C2 C4 1.3859(17) .
C2 C3 1.3937(16) .
C3 N1 1.3329(15) .
C4 C6 1.3903(17) .
N1 C7 1.3431(15) .
N1 Mg1 2.2383(10) 1_655
O1 C5 1.2412(15) 4_575
C7 C6 1.3840(17) .
C7 C5 1.5152(16) 1_655
C5 O1 1.2412(15) 4_576
C5 C7 1.5152(16) 1_455
