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_7231162
_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         'C36 H22 Mg3 O20'
_chemical_formula_sum            'C36 H22 Mg3 O20'
_chemical_formula_weight         847.46
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.871(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.726(2)
_cell_length_b                   15.126(2)
_cell_length_c                   13.5397(18)
_cell_measurement_reflns_used    5441
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      3.01
_cell_volume                     2690.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.1927
_diffrn_reflns_av_unetI/netI     0.1962
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_min         3.070
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.117
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_description       Block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.0883
_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^)+(0.1151P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2857
_reflns_number_total             6235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra04875d2.cif
_cod_data_source_block           1
_cod_database_code               7231162
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91959
_shelx_fab_checksum              93666