#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:59:33 +0200 (lun 06 de sep de 2021) $
#$Revision: 268849 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/07/7060749.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_7060749
loop_
_publ_author_name
'Wang, Yu'
'Xu, Siyu'
'Li, Heng'
'Ma, Haixia'
'Zhang, Yazhou'
'Guo, Zhaoqi'
_publ_section_title
;
 Laser ignition of energetic complexes: impact of metal ion on laser
 initiation ability
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12705
_journal_page_last               12710
_journal_paper_doi               10.1039/D1NJ02345D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C3 H4 Mg N4 O6'
_chemical_formula_sum            'C3 H4 Mg N4 O6'
_chemical_formula_weight         216.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-11 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.169(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.4912(2)
_cell_length_b                   12.4624(5)
_cell_length_c                   17.4963(9)
_cell_measurement_reflns_used    2455
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.058
_cell_measurement_theta_min      2.330
_cell_volume                     760.70(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7965
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.447
_diffrn_reflns_theta_min         2.330
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1301 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.9074. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0405P)²+0.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1269
_reflns_number_total             1571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02345d2.cif
_cod_data_source_block           0405mg1_0m
_cod_depositor_comments
'Adding full bibliography for 7060747--7060750.cif.'
_cod_database_code               7060749
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.825
_olex2_refinement_description
;
1. Restrained distances
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O5-H5A
 0.84 with sigma of 0.002
 O5-H5B
 0.84 with sigma of 0.002
 O6-H6B
 0.84 with sigma of 0.002
 O6-H6A
 0.84 with sigma of 0.002
 O5-H5A \\sim O5-H5B \\sim O6-H6A \\sim O6-H6B
 with sigma of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.3673(5) 0.32761(12) 0.75707(9) 0.0216(4) Uani 1 1 d . . . . .
O1 O 0.3925(5) 0.14158(12) 0.54402(9) 0.0242(4) Uani 1 1 d . . . . .
O4 O 0.0670(5) 0.47914(13) 0.74230(9) 0.0234(4) Uani 1 1 d . . . . .
O2 O 0.1365(5) 0.17166(13) 0.65311(10) 0.0260(4) Uani 1 1 d . . . . .
N4 N 0.2411(5) 0.40176(15) 0.71711(11) 0.0160(4) Uani 1 1 d . . . . .
N1 N 0.4550(5) 0.35376(14) 0.51750(10) 0.0138(4) Uani 1 1 d . . . . .
N2 N 0.3632(5) 0.49252(14) 0.60036(10) 0.0139(4) Uani 1 1 d . . . . .
N3 N 0.2949(5) 0.20281(15) 0.59580(11) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.3089(6) 0.39989(17) 0.63675(12) 0.0136(5) Uani 1 1 d . . . . .
C1 C 0.4547(6) 0.46117(16) 0.52937(12) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.3638(6) 0.31494(17) 0.58640(13) 0.0142(5) Uani 1 1 d . . . . .
Mg1 Mg 0.4059(2) 0.21021(7) 0.40868(5) 0.0283(3) Uani 1 1 d . . . . .
O5 O 0.8983(5) 0.30764(13) 0.35221(10) 0.0196(4) Uani 1 1 d D . . . .
O6 O 0.8891(5) 0.07243(13) 0.40204(10) 0.0209(4) Uani 1 1 d D . . . .
H6A H 0.920(8) 0.052(2) 0.3570(6) 0.036(9) Uiso 1 1 d D . . . .
H5A H 0.927(8) 0.308(2) 0.3048(3) 0.033(8) Uiso 1 1 d D . . . .
H5B H 0.844(9) 0.3705(10) 0.3654(18) 0.051(10) Uiso 1 1 d D . . . .
H6B H 0.837(9) 0.0179(16) 0.4278(16) 0.050(10) Uiso 1 1 d 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'
Mg Mg 0.0486 0.0363 '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'
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
N4 O3 Mg1 134.02(14) . 4_566 ?
N3 O1 Mg1 119.49(13) . . ?
O3 N4 O4 123.79(19) . . ?
O3 N4 C3 118.42(18) . . ?
O4 N4 C3 117.77(18) . . ?
C1 N1 Mg1 141.97(15) . . ?
C2 N1 C1 102.47(18) . . ?
C2 N1 Mg1 113.24(14) . . ?
C3 N2 C1 103.35(17) . . ?
O1 N3 C2 117.72(18) . . ?
O2 N3 O1 123.14(19) . . ?
O2 N3 C2 119.12(18) . . ?
N2 C3 N4 119.01(19) . . ?
N2 C3 C2 109.25(18) . . ?
C2 C3 N4 131.51(19) . . ?
N1 C1 C1 123.2(2) . 3_666 ?
N2 C1 N1 115.34(18) . . ?
N2 C1 C1 121.5(2) . 3_666 ?
N1 C2 N3 120.02(19) . . ?
N1 C2 C3 109.57(19) . . ?
C3 C2 N3 129.9(2) . . ?
O3 Mg1 Mg1 90.73(4) 4_565 1_655 ?
O3 Mg1 Mg1 89.26(4) 4_565 1_455 ?
O1 Mg1 O3 149.81(6) . 4_565 ?
O1 Mg1 N1 63.31(6) . . ?
O1 Mg1 Mg1 93.10(5) . 1_655 ?
O1 Mg1 Mg1 86.90(5) . 1_455 ?
N1 Mg1 O3 146.83(6) . 4_565 ?
N1 Mg1 Mg1 87.82(4) . 1_655 ?
N1 Mg1 Mg1 92.18(4) . 1_455 ?
Mg1 Mg1 Mg1 180.0 1_655 1_455 ?
O5 Mg1 O3 70.46(6) 1_455 4_565 ?
O5 Mg1 O3 71.75(6) . 4_565 ?
O5 Mg1 O1 127.57(7) . . ?
O5 Mg1 O1 122.21(7) 1_455 . ?
O5 Mg1 N1 88.86(6) 1_455 . ?
O5 Mg1 N1 85.63(6) . . ?
O5 Mg1 Mg1 137.95(5) 1_455 1_655 ?
O5 Mg1 Mg1 138.30(5) . 1_455 ?
O5 Mg1 Mg1 42.05(5) 1_455 1_455 ?
O5 Mg1 Mg1 41.70(5) . 1_655 ?
O5 Mg1 O5 96.25(7) 1_455 . ?
O5 Mg1 O6 79.85(6) . . ?
O5 Mg1 O6 150.46(7) 1_455 . ?
O5 Mg1 O6 151.16(7) . 1_455 ?
O5 Mg1 O6 78.58(6) 1_455 1_455 ?
O6 Mg1 O3 80.62(6) . 4_565 ?
O6 Mg1 O3 79.87(6) 1_455 4_565 ?
O6 Mg1 O1 76.74(6) 1_455 . ?
O6 Mg1 O1 80.88(6) . . ?
O6 Mg1 N1 122.23(6) 1_455 . ?
O6 Mg1 N1 119.70(7) . . ?
O6 Mg1 Mg1 134.50(4) . 1_455 ?
O6 Mg1 Mg1 43.71(4) 1_455 1_455 ?
O6 Mg1 Mg1 45.50(4) . 1_655 ?
O6 Mg1 Mg1 136.29(4) 1_455 1_655 ?
O6 Mg1 O6 90.79(6) . 1_455 ?
Mg1 O5 Mg1 96.25(7) 1_655 . ?
Mg1 O6 Mg1 90.79(6) . 1_655 ?
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
O3 N4 1.230(2) . ?
O3 Mg1 2.6924(18) 4_566 ?
O1 N3 1.242(2) . ?
O1 Mg1 2.5198(18) . ?
O4 N4 1.230(2) . ?
O2 N3 1.227(2) . ?
N4 C3 1.435(3) . ?
N1 C1 1.355(3) . ?
N1 C2 1.348(3) . ?
N1 Mg1 2.613(2) . ?
N2 C3 1.335(3) . ?
N2 C1 1.352(3) . ?
N3 C2 1.428(3) . ?
C3 C2 1.395(3) . ?
C1 C1 1.455(4) 3_666 ?
Mg1 Mg1 3.4912(2) 1_455 ?
Mg1 Mg1 3.4912(2) 1_655 ?
Mg1 O5 2.3525(19) . ?
Mg1 O5 2.3363(19) 1_455 ?
Mg1 O6 2.4129(19) . ?
Mg1 O6 2.4903(19) 1_455 ?
