Metal organic frameworks with uni-, di-, and tri-nuclear Cd(ii) SBU prepared from 1,3-bis(4-pyridyl)propane and different dicarboxylate ligands: syntheses, structures and luminescent properties
Wu, Lei; Chigan, Dongdong; Yan, Luke; Chen, Huaxin; RSC Adv. 7 (2017) 5541–; doi:10.1039/C6RA26855B

data_7227470
_publ_section_title
;
 Metal organic frameworks with uni-, di-, and tri-nuclear Cd(ii) SBU
 prepared from 1,3-bis(4-pyridyl)propane and different dicarboxylate
 ligands: syntheses, structures and luminescent properties
;
_journal_issue                   10
_journal_name_full               'RSC Adv.'
_journal_page_first              5541
_journal_paper_doi               10.1039/C6RA26855B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C30 H29 Cd N3 O7'
_chemical_formula_sum            'C30 H29 Cd N3 O7'
_chemical_formula_weight         655.96
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-11-26 deposited with the CCDC.
2016-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.145(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3271(3)
_cell_length_b                   17.5154(6)
_cell_length_c                   11.6216(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3061.10(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1519
_diffrn_reflns_av_sigmaI/netI    0.1123
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21935
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.195
_refine_diff_density_max         2.410
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7586
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0587P)^2^+1.3567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                5343
_reflns_number_total             7586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra26855b2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value '?none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3061.10(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7227470