Synthesis of an open-cage fullerene-based unidirectional H-bonding network and its coordination with titanium
Zhang, Hao; Su, Jie; Pan, Changwang; Lu, Xing; Gan, Liangbing; Organic Chemistry Frontiers 6 (2019) 1397–; doi:10.1039/C9QO00188C

data_1554768
_publ_section_title
;
 Synthesis of an open-cage fullerene-based unidirectional H-bonding
 network and its coordination with titanium
;
_journal_issue                   9
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1397
_journal_paper_doi               10.1039/C9QO00188C
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C6.21 H2.28 Cl0.48 N0.07 O0.28 S0'
_chemical_formula_weight         99.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-03 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                102.1630(10)
_cell_angle_beta                 90.8690(10)
_cell_angle_gamma                105.0910(10)
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_cell_length_b                   16.3521(4)
_cell_length_c                   19.4651(5)
_cell_measurement_reflns_used    9463
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.786
_cell_measurement_theta_min      2.663
_cell_volume                     2995.41(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.898
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_diffrn_reflns_theta_max         23.165
_diffrn_reflns_theta_min         1.214
_diffrn_source                   'SSRF, Beamline B17B'
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       needle
_exptl_crystal_F_000             1462
_refine_diff_density_max         1.692
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9265
_reflns_number_total             9868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo00188c2.cif
_cod_data_source_block           1111_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               1554768
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              44817
_shelx_hkl_checksum              47143