Alkaline earth imidazolate coordination polymers by solvent free melt synthesis as potential host lattices for rare earth photoluminescence: (x)(∞ )[AE(Im)(2)(ImH)(2-3)], Mg, Ca, Sr, Ba, x = 1-2.
Zurawski, Alexander; Rybak, J-Christoph; Meyer, Larissa V.; Matthes, Philipp R.; Stepanenko, Vladimir; Dannenbauer, Nicole; Würthner, Frank; Müller-Buschbaum, Klaus; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4067–4078; doi:10.1039/c2dt12047j

data_7018486
_publ_section_title
;
 Alkaline earth imidazolate coordination polymers by solvent free melt
 synthesis as potential host lattices for rare earth photoluminescence:
 (x)(\\infty )[AE(Im)(2)(ImH)(2-3)], Mg, Ca, Sr, Ba, x = 1-2.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4067
_journal_page_last               4078
_journal_paper_doi               10.1039/c2dt12047j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C12 H14 Ba N8'
_chemical_formula_weight         407.65
_chemical_name_common
;
Barium(II)-imidazolo-imidazolate coordination polymer
;
_chemical_name_systematic
;
Bis-imidazolo-di-imidazolato-Barium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 116.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3527(19)
_cell_length_b                   9.6806(19)
_cell_length_c                   18.312(5)
_cell_measurement_reflns_used    12002
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      60.68
_cell_measurement_theta_min      5.16
_cell_volume                     1479.7(6)
_computing_cell_refinement       'STOE SOFTWARE'
_computing_data_collection       'STOE SOFTWARE'
_computing_data_reduction        'STOE SOFTWARE'
_computing_molecular_graphics    POVRAY
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       '1.5 deg omega scan'
_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  0.1052
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12002
_diffrn_reflns_theta_full        30.34
_diffrn_reflns_theta_max         30.34
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.691
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                2733
_reflns_number_total             4099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12047j.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7018486