Syntheses, structures and fluorescence of two coordination complexes of Zn(ii) and 1,3-bis(2-methylimidazolyl)propane: solvent effect
Hao, Hong-Jun; Liu, Fu-Jing; Su, Hai-Feng; Wang, Zhan-Hui; Wang, Dan-Feng; Huang, Rong-Bin; Zheng, Lan-Sun; CrystEngComm 14 (2012) 6726–; doi:10.1039/c2ce25673h

data_7208716
_publ_section_title
;
 Syntheses, structures and fluorescence of two coordination complexes of
 Zn(ii) and 1,3-bis(2-methylimidazolyl)propane: solvent effect
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6726
_journal_paper_doi               10.1039/c2ce25673h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C33 H38 N6 O10 Zn2'
_chemical_formula_weight         809.43
_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                 108.711(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.232(3)
_cell_length_b                   10.8471(17)
_cell_length_c                   18.894(3)
_cell_measurement_reflns_used    5915
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.990
_cell_measurement_theta_min      4.435
_cell_volume                     3539.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18945
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.8710
_exptl_absorpt_correction_T_min  0.7643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+12.5116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                5958
_reflns_number_total             6931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25673h.txt
_cod_data_source_block           p1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3539.0(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7208716