Norfloxacin-derivative Functionalized Octamolybdate: Unusual Carbonyl Coordination and Acidity Sensitive Luminescence
Liu, Hong; Chai, Dong-Feng; Zou, Yu-Long; Zhou, Shu-Jing; Wang, Wei; Shen, De-Feng; Qu, Yan-Yan; Gao, Guang-Gang; RSC Adv.  (2015) –; doi:10.1039/C5RA04108B

data_7220160
_publ_section_title
;
 Norfloxacin-derivative Functionalized Octamolybdate: Unusual Carbonyl
 Coordination and Acidity Sensitive Luminescence
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA04108B
_journal_year                    2015
_chemical_formula_sum            'C60 H96 F4 Mo8 N12 O40'
_chemical_formula_weight         2468.97
_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
_audit_update_record
;
2015-02-14 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                80.182(4)
_cell_angle_beta                 71.327(5)
_cell_angle_gamma                69.012(5)
_cell_formula_units_Z            1
_cell_length_a                   11.5529(6)
_cell_length_b                   14.2950(7)
_cell_length_c                   14.7162(7)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2000
_cell_measurement_theta_min      2.8850
_cell_volume                     2145.4(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD APEX II'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16259
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.756
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0681P)^2^+6.3371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                5829
_reflns_number_total             7712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra04108b2.cif
_cod_data_source_block           R948997.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        2145.39(18)
_cod_database_code               7220160