Syntheses, Crystal Structures, and Physical Properties of Two Noninterpenetrated Pillar-Layered Metal‒Organic Frameworks Based onN,N′-Di(4-pyridyl)-1,4,5,8-naphthalenetetracarboxydiimide Pillar
Han, Lei; Xu, Lan-Ping; Qin, Lan; Zhao, Wen-Na; Yan, Xiao-Zhi; Yu, Lei; Crystal Growth & Design 13 (2013) 4260–; doi:10.1021/cg400454c

data_4508122
_publ_section_title
;
 Syntheses, Crystal Structures, and Physical Properties of Two
 Noninterpenetrated Pillar-Layered Metal--Organic Frameworks Based
 onN,N&#x2032;-Di(4-pyridyl)-1,4,5,8-naphthalenetetracarboxydiimide Pillar
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4260
_journal_paper_doi               10.1021/cg400454c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C58 H44 Co3 N8 O18'
_chemical_formula_sum            'C58 H44 Co3 N8 O18'
_chemical_formula_weight         1317.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.2100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.400(4)
_cell_length_b                   9.6110(7)
_cell_length_c                   17.8051(13)
_cell_measurement_reflns_used    1386
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.397
_cell_measurement_theta_min      2.415
_cell_volume                     8105.3(11)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1588
_diffrn_reflns_av_sigmaI/netI    0.2184
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20671
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.9612
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0752
_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^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                2746
_reflns_number_total             7148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400454c_si_001.cif
_cod_data_source_block           120325h
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8105.3(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4508122