Synthesis, structures, luminescent and molecular recognition properties of three new alkaline earth metal carboxyphosphonates with a 3D supramolecular structure
Luo, Hui; Ma, Chao; Jiao, Cheng-Qi; Sun, Zhen-Gang; Sun, Tong; Ma, Ming-Xue; Zhu, Yan-Yu; Li, Wen-Zhu; Wang, Mei-Ling; Zhang, Xiao-Wen; New J. Chem. 39 (2015) 6611–; doi:10.1039/C5NJ00656B

data_7054951
_publ_section_title
;
 Synthesis, structures, luminescent and molecular recognition properties
 of three new alkaline earth metal carboxyphosphonates with a 3D
 supramolecular structure
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6611
_journal_paper_doi               10.1039/C5NJ00656B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C10 H15 Ba N O9 P2'
_chemical_formula_weight         492.51
_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_block_doi                 10.5517/cc140g5s
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                92.800(2)
_cell_angle_beta                 92.173(2)
_cell_angle_gamma                105.253(2)
_cell_formula_units_Z            2
_cell_length_a                   5.4566(7)
_cell_length_b                   8.6781(12)
_cell_length_c                   16.081(2)
_cell_measurement_reflns_used    2477
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.82
_cell_volume                     732.76(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4144
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.8606
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.886
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+9.5098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                2664
_reflns_number_total             2968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00656b2.cif
_cod_data_source_block           szg224
_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 

 Adding full bibliography for 7054949--7054951.cif.
;
_cod_original_cell_volume        732.78(17)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7054951
_diffrn_reflns_av_unneti/neti    0.0419