Dimensionality of luminescent coordination polymers of magnesium ions and 1,1′-ethynebenzene-3,3′,5,5′-tetracarboxylic acid modulated by structural inducing agents
Yang, Zhu-Xi; Qian, Yin; Yu, Jing-Wei; Zhai, Lu; Zhang, Wen-Wei; Ren, Xiao-Ming; RSC Advances 8 (2018) 25489–; doi:10.1039/C8RA04875D

data_7231164
_publ_section_title
;
 Dimensionality of luminescent coordination polymers of magnesium ions and
 1,1&#x2032;-ethynebenzene-3,3&#x2032;,5,5&#x2032;-tetracarboxylic acid
 modulated by structural inducing agents
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              25489
_journal_paper_doi               10.1039/C8RA04875D
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         '0.5(C36 H32 Mg4 O26)'
_chemical_formula_sum            'C18 H16 Mg2 O13'
_chemical_formula_weight         488.93
_chemical_name_common            Mg-110
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-20 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.993(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8934(15)
_cell_length_b                   14.1990(13)
_cell_length_c                   12.0673(11)
_cell_measurement_reflns_used    5538
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      3.10
_cell_volume                     2601.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      295.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17548
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.602
_diffrn_reflns_theta_min         3.097
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       Block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
TITL 1_a.res in C2/c
CELL   16.8934   14.1990   12.0673     90.00    115.99     90.00
SPGR C2/c
C101 0.913 0.387 0.043 !       2.54 eA-3
C102 0.779 0.250 0.049 !       2.20 eA-3
C103 0.159 0.298 0.422 !       1.99 eA-3
C104 0.168 0.269 0.367 !       1.47 eA-3
C105 0.130 0.249 0.246 !       1.09 eA-3
C106 0.950 0.300 0.207 !       1.03 eA-3
C107 1.000 0.328 0.250 !       0.96 eA-3
C108 0.901 0.283 0.244 !       0.83 eA-3
Q109 0.473 0.063 0.282 !       0.77 eA-3
C110 0.840 0.193 0.240 !       0.72 eA-3
C111 0.983 0.283 0.292 !       0.70 eA-3
Q112 0.095 0.280 0.155 !       0.68 eA-3
C113 0.782 0.154 0.145 !       0.58 eA-3
Q114 0.789 0.183 0.457 !       0.57 eA-3
Q115 0.304 0.466 0.358 !       0.52 eA-3
Q116 0.400 0.344 0.345 !       0.51 eA-3
;
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0562
_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/[\s^2^(Fo^2^)+(0.0725P)^2^+4.0126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2140
_reflns_number_total             3022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra04875d2.cif
_cod_data_source_block           Mg-110
_cod_database_code               7231164
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 H5-H5_$1
 1.349 with sigma of 0.01
 Mg1-H5 \\sim Mg1_$1-H5
 with sigma of 0.02
3.a Riding coordinates:
 O6(H6A,H6B), O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C7(H7)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'