Four coordination polymers constructed by a novel octacarboxylate functionalized calix[4]arene ligand: syntheses, structures, and photoluminescence property
Zhang, Hang; Jiang, Wei; Yang, Jin; Liu, Ying-Ying; Song, Shuyan; Ma, Jian-Fang; CrystEngComm 16 (2014) 9939–; doi:10.1039/C4CE01581A

data_7218247
_publ_section_title
;
 Four coordination polymers constructed by a novel octacarboxylate
 functionalized calix[4]arene ligand: syntheses, structures, and
 photoluminescence property
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9939
_journal_paper_doi               10.1039/C4CE01581A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C53 H84 Mn3 N2 O39'
_chemical_formula_sum            'C53 H84 Mn3 N2 O39'
_chemical_formula_weight         1537.03
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 76.200(9)
_cell_angle_gamma                71.884(9)
_cell_formula_units_Z            2
_cell_length_a                   12.3029(13)
_cell_length_b                   17.4336(19)
_cell_length_c                   17.4920(18)
_cell_measurement_reflns_used    2510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2360
_cell_measurement_theta_min      2.8252
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_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_max       22
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_correction_T_min  0.8231
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.30
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_refine_diff_density_max         0.724
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     874
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_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.2191
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_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^)+(0.1007P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2496
_reflns_number_gt                6196
_reflns_number_total             14726
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce01581a2.cif
_cod_data_source_block           Compound-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218244--7218247.cif.
;
_cod_original_cell_volume        3267.3(6)
_cod_database_code               7218247