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_4507293
_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            'C6 H2 Ca O4 S'
_chemical_formula_weight         210.22
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3331(5)
_cell_length_b                   6.8981(4)
_cell_length_c                   18.1411(16)
_cell_measurement_temperature    293(2)
_cell_volume                     667.38(9)
_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_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3093
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.7125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Oxford Diffracion 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0386P)^2^+0.4028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                599
_reflns_number_total             701
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg301471r_si_002.cif
_cod_data_source_block           Ca_TDC
_cod_database_code               4507293