Synthesis, structures of four coordination compounds constructed from o-methacrylamidobenzoic acid and their relationship between structure and solid state luminescence
Chen, Hong-Xia; Ma, Yong; Zhou, Feng; Wu, Bing; Xu, Qing-Feng; Lu, Jian-Mei; Ge, Jian-Feng; Journal of Solid State Chemistry 203 (2013) 1–7; doi:10.1016/j.jssc.2013.03.055

data_1562601
_publ_section_title
;
 Synthesis, structures of four coordination compounds constructed from
 o-methacrylamidobenzoic acid and their relationship between structure and
 solid state luminescence
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1016/j.jssc.2013.03.055
_journal_volume                  203
_journal_year                    2013
_chemical_formula_moiety         'C44 H48 Cd2 N4 O16'
_chemical_formula_sum            'C44 H48 Cd2 N4 O16'
_chemical_formula_weight         1113.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.705(6)
_cell_angle_beta                 87.854(5)
_cell_angle_gamma                72.433(6)
_cell_formula_units_Z            1
_cell_length_a                   8.9842(5)
_cell_length_b                   10.1349(8)
_cell_length_c                   13.8013(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1182.24(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14531
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.7931
_exptl_absorpt_correction_T_min  0.7334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0327
_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/[\s^2^(Fo^2^)+(0.0272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                3992
_reflns_number_total             4829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-203-1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1182.25(14)
_cod_database_code               1562601