A Series of 2D and 3D Metal‒Organic Frameworks Based on a Flexible Tetrakis(4-pyridyloxymethylene)methane Ligand and Polycarboxylates: Syntheses, Structures, and Photoluminescent Properties
Guo, Jiao; Ma, Jian-Fang; Liu, Bo; Kan, Wei-Qiu; Yang, Jin; Crystal Growth & Design 11 (2011) 3609–; doi:10.1021/cg200581w

data_4500988
_publ_section_title
;
 A Series of 2D and 3D Metal--Organic Frameworks Based on a Flexible
 Tetrakis(4-pyridyloxymethylene)methane Ligand and Polycarboxylates:
 Syntheses, Structures, and Photoluminescent Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3609
_journal_paper_doi               10.1021/cg200581w
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
'C18 H8 Cd O12, C20 H21 N3 O3, C9 H4 O6, C5 H7 N O, 7(H2O)'
_chemical_formula_sum            'C52 H54 Cd N4 O29'
_chemical_formula_weight         1311.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.689(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8271(7)
_cell_length_b                   14.2870(7)
_cell_length_c                   27.5557(14)
_cell_measurement_reflns_used    2141
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.8
_cell_volume                     5784.8(5)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0992
_diffrn_reflns_av_sigmaI/netI    0.1521
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22732
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         9846
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.1768
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+8.7015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                4880
_reflns_number_total             9875
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg200581w_si_002.cif
_cod_data_source_block           Compound-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-p 2yn '
_cod_original_sg_symbol_H-M      'p 21/n'
_cod_original_formula_sum        'C52 H54 Cd N4 O29 '
_cod_database_code               4500988