New 2D zinc phosphonates with heptanuclear units, reversible dehydration‒hydration and bright luminescence
Fu, Ruibiao; Hu, Shengmin; Wu, Xintao; CrystEngComm 16 (2014) 5387–; doi:10.1039/c4ce00322e

data_7214378
_publ_section_title
;
 New 2D zinc phosphonates with heptanuclear units, reversible
 dehydration--hydration and bright luminescence
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              5387
_journal_paper_doi               10.1039/c4ce00322e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C176 H231 N16 O85.5 P12 Zn18'
_chemical_formula_weight         5487.07
_chemical_name_systematic
; 
 ? 
;
_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                107.825(9)
_cell_angle_beta                 90.226(12)
_cell_angle_gamma                96.903(4)
_cell_formula_units_Z            2
_cell_length_a                   13.656(7)
_cell_length_b                   23.854(14)
_cell_length_c                   35.19(2)
_cell_measurement_reflns_used    31684
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.6021
_cell_measurement_theta_min      2.6080
_cell_volume                     10824(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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      113.15
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            100323
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    2.137
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5606
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.808
_refine_diff_density_min         -3.474
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2966
_refine_ls_number_reflns         40071
_refine_ls_number_restraints     494
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0811
_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^)+(0.0548P)^2^+139.1617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                28806
_reflns_number_total             40071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00322e2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7214378--7214379.cif.
;
_cod_original_cell_volume        10825(10)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C176 H231 N16 O85.50 P12 Zn18'
_cod_database_code               7214378