Synthesis of phosphonosulfonic acid building blocks as linkers for coordination polymers
Beyer, Ole; Homburg, Thomas; Albat, Martin; Stock, Norbert; Luening, Ulrich; New J. Chem. 41 (2017) 8870–8876; doi:10.1039/C7NJ01697B

data_7056438
_publ_section_title
;
 Synthesis of phosphonosulfonic acid building blocks as linkers for
 coordination polymers
;
_journal_issue                   17
_journal_name_full               'New J. Chem.'
_journal_page_first              8870
_journal_page_last               8876
_journal_paper_doi               10.1039/C7NJ01697B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C15 H26 La2 O22 P3 S3'
_chemical_formula_weight         1025.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-03 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.51(3)
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_cell_measurement_theta_min      4.07
_cell_volume                     3736.6(17)
_computing_cell_refinement       'X-AREA (STOE, 2008)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         27.449
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_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  0.8019
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED and X-SHAPE (STOE, 2008)'
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_exptl_crystal_F_000             1996
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0724
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+130.8599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             4470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01697b2.cif
_cod_data_source_block           thc1
_cod_original_cell_volume        3736.3(16)
_cod_database_code               7056438
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              74817
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