Organoamine-induced isomerism of calixarene-based complexes: from 1D to 2D
Zhu, Xiaofei; Wang, Shentang; Han, Haitao; Liao, Wuping; RSC Advances 8 (2018) 39208–; doi:10.1039/C8RA07833E

data_7231862
_publ_section_title
;
 Organoamine-induced isomerism of calixarene-based complexes: from 1D to
 2D
;
_journal_issue                   68
_journal_name_full               'RSC Advances'
_journal_page_first              39208
_journal_paper_doi               10.1039/C8RA07833E
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C76 H74 Cl Fe4 N7 O12 S4'
_chemical_formula_weight         1664.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-28 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5257(2)
_cell_length_b                   21.7684(4)
_cell_length_c                   20.6414(4)
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      58.90
_cell_measurement_theta_min      2.95
_cell_volume                     5173.03(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65493
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        59.050
_diffrn_reflns_theta_max         59.050
_diffrn_reflns_theta_min         2.952
_exptl_absorpt_coefficient_mu    5.794
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.3961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.24
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_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+7.1862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5812
_reflns_number_total             7646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra07833e2.cif
_cod_data_source_block           1D-Fe
_cod_database_code               7231862
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              46875
_shelx_fab_checksum              97010