Syntheses, structures, luminescence and magnetic properties of seven isomorphous metal‒organic frameworks based on 2,7-bis(4-benzoic acid)-N-(4-benzoic acid)carbazole
Chen, Dong-Hui; Lin, Ling; Sheng, Tian-Lu; Wen, Yue-Hong; Zhu, Xiao-Quan; Zhang, Lin-Tao; Hu, Sheng-Min; Fu, Rui-Biao; Wu, Xin-Tao; New Journal of Chemistry 42 (2018) 2830–; doi:10.1039/C7NJ04048B

data_7056876
_publ_section_title
;
 Syntheses, structures, luminescence and magnetic properties of seven
 isomorphous metal--organic frameworks based on 2,7-bis(4-benzoic
 acid)-N-(4-benzoic acid)carbazole
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2830
_journal_paper_doi               10.1039/C7NJ04048B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C37 H33 N2 O10 Sm'
_chemical_formula_weight         816.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-01-05 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.516(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.793(7)
_cell_length_b                   8.363(3)
_cell_length_c                   28.515(12)
_cell_measurement_reflns_used    10319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.0433
_cell_volume                     3742(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37343
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         2.596
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.027
_refine_diff_density_max         2.309
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8539
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+11.4823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.1976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7084
_reflns_number_total             8539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04048b2.cif
_cod_data_source_block           SM
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7056874--7056880.cif.
;
_cod_database_code               7056876
_shelx_shelxl_version_number     2018/1
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              15923