Zinc(ii) coordination compounds based on in situ generated 3-(5H-tetrazol)benzaldehyde with diverse modes: hydrothermal syntheses, crystal structures and photoluminescent properties
Liu, Zhi-Fa; Wu, Mei-Feng; Zheng, Fa-Kun; Wang, Shuai-Hua; Zhang, Ming-Jian; Chen, Jun; Xiao, Yu; Guo, Guo-Cong; Wu, A-Qing; CrystEngComm 15 (2013) 7038–; doi:10.1039/c3ce27111k

data_7210241
_publ_section_title
;
 Zinc(ii) coordination compounds based on in situ generated
 3-(5H-tetrazol)benzaldehyde with diverse modes: hydrothermal syntheses,
 crystal structures and photoluminescent properties
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              7038
_journal_paper_doi               10.1039/c3ce27111k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         Zn2(3-tzbd)4(phen)2
_chemical_formula_sum            'C56 H36 N20 O4 Zn2'
_chemical_formula_weight         1183.83
_chemical_melting_point          ?
_chemical_name_common            Zn2(3-tzbd)4(phen)2
_space_group_IT_number           2
_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                69.741(10)
_cell_angle_beta                 77.556(12)
_cell_angle_gamma                80.174(12)
_cell_formula_units_Z            1
_cell_length_a                   9.5171(4)
_cell_length_b                   11.409
_cell_length_c                   12.97280(10)
_cell_measurement_reflns_used    2951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4372
_cell_measurement_theta_min      2.1103
_cell_volume                     1283.30(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8200
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1138P)^2^+0.6853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                3841
_reflns_number_total             4416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27111k.txt
_cod_data_source_block           4-905
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210241