Two photoluminescent metal‒organic frameworks with highly-connected topological nets
Yang, E.; Ding, Qing-Rong; Kang, Yao; Wang, Fei; CrystEngComm 15 (2013) 10563–; doi:10.1039/c3ce41415a

data_7211368
_publ_section_title
;
 Two photoluminescent metal--organic frameworks with highly-connected
 topological nets
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10563
_journal_paper_doi               10.1039/c3ce41415a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C42 H22 Cd5 N24 O14'
_chemical_formula_sum            'C42 H22 Cd5 N24 O14'
_chemical_formula_weight         1648.84
_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                91.703(3)
_cell_angle_beta                 110.084(3)
_cell_angle_gamma                100.902(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0876(5)
_cell_length_b                   13.9694(5)
_cell_length_c                   17.0235(6)
_cell_measurement_reflns_used    7089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1777
_cell_measurement_theta_min      2.5125
_cell_volume                     2637.00(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.7196
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.906
_refine_diff_density_min         -2.861
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         9281
_refine_ls_number_restraints     498
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                7856
_reflns_number_total             9281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41415a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2637.00(17)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7211368