Syntheses, structures, luminescence and molecular recognition properties of four new cadmium carboxyphosphonates with 2D layered and 3D supramolecular structures
Dai, Lu-Lu; Zhu, Yan-Yu; Jiao, Cheng-Qi; Sun, Zhen-Gang; Shi, Shao-Ping; Zhou, Wei; Li, Wen-Zhu; Sun, Tong; Luo, Hui; Ma, Ming-Xue; CrystEngComm 16 (2014) 5050–; doi:10.1039/c4ce00040d

data_7215490
_publ_section_title
;
 Syntheses, structures, luminescence and molecular recognition properties
 of four new cadmium carboxyphosphonates with 2D layered and 3D
 supramolecular structures
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5050
_journal_paper_doi               10.1039/c4ce00040d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C50 H44 Cd3 N6 O16 P2'
_chemical_formula_weight         1384.05
_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                103.264(2)
_cell_angle_beta                 92.471(2)
_cell_angle_gamma                110.8650(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9812(14)
_cell_length_b                   14.7218(14)
_cell_length_c                   15.0185(14)
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.81
_cell_volume                     2784.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15704
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11326
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0993P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                7761
_reflns_number_total             11326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00040d2.cif
_cod_data_source_block           szg202
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215488--7215491.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7215490