Construction of functional coordination polymers derived from designed flexible bis(4-carboxybenzyl)amine
Zhang, Xiutang; Chen, Hongtai; Li, Bin; Liu, Guangzeng; Liu, Xinzheng; CrystEngComm 21 (2019) 1231–; doi:10.1039/C8CE01418C

data_7231980
_publ_section_title
;
 Construction of functional coordination polymers derived from designed
 flexible bis(4-carboxybenzyl)amine
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1231
_journal_paper_doi               10.1039/C8CE01418C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C60 H58 N10 O10 Zn2'
_chemical_formula_weight         1209.90
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-12 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.8270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4892(11)
_cell_length_b                   16.7208(10)
_cell_length_c                   19.5898(16)
_cell_measurement_reflns_used    5647
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.685
_cell_measurement_theta_min      2.973
_cell_volume                     5538.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31954
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.8685
_exptl_absorpt_correction_T_min  0.7654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.234
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9610
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0747
_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^)+(0.0352P)^2^+46.7133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                6863
_reflns_number_total             9610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01418c2.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 7231979--7231982.cif.'
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7231980