Synthesis, Structures and Photoluminescence Properties of a Series of Alkaline Earth Metal-Based Coordination Networks Synthesized Using Thiophene-Based Linkers
Chen, Xianyin; Plonka, Anna M.; Banerjee, Debasis; Parise, John B.; Crystal Growth & Design 13 (2013) 326–; doi:10.1021/cg301471r

data_4507292
_publ_section_title
;
 Synthesis, Structures and Photoluminescence Properties of a Series of
 Alkaline Earth Metal-Based Coordination Networks Synthesized Using
 Thiophene-Based Linkers
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              326
_journal_paper_doi               10.1021/cg301471r
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C18 H18 Ca2 N2 O10 S2'
_chemical_formula_weight         566.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.281(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0704(3)
_cell_length_b                   14.2521(3)
_cell_length_c                   17.5644(6)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.9205
_cell_measurement_theta_min      3.1923
_cell_volume                     2513.89(13)
_computing_cell_refinement       CrysAlicPro
_computing_data_collection       CrysAlicPro
_computing_data_reduction        CrysAlicPro
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4962
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w 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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44560
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.8499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Oxford Diffracion 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+3.1412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                4415
_reflns_number_total             5127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301471r_si_002.cif
_cod_data_source_block           Ca_TDC_DMF
_cod_database_code               4507292