Two new molecular zinc phosphonates with bright luminescence for sensing UV radiation
Fu, Ruibiao; Hu, Shengmin; Wu, Xintao; CrystEngComm 15 (2013) 8937–; doi:10.1039/c3ce41298a

data_7211149
_publ_section_title
;
 Two new molecular zinc phosphonates with bright luminescence for sensing
 UV radiation
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8937
_journal_paper_doi               10.1039/c3ce41298a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C96 H150 N14 O48 P6 Zn9'
_chemical_formula_weight         3042.45
_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                 105.990(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.836(6)
_cell_length_b                   22.682(8)
_cell_length_c                   18.490(7)
_cell_measurement_reflns_used    18299
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.3699
_cell_measurement_theta_min      2.6048
_cell_volume                     6385(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49552
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.2300
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         14387
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0880P)^2^+10.8502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                13184
_reflns_number_total             14387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41298a.txt
_cod_data_source_block           f1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 
;
_cod_original_cell_volume        6384(4)
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_database_code               7211149