Metal-controlled structural variations of coordination architectures constructed from flexible 1H-benzimidazole-1-propionic acid
Zhang, Zhong; Feng, Yan-Fang; Wei, Qiu-Yu; Hu, Kun; Chen, Zi-Lu; Liang, Fu-Pei; CrystEngComm 17 (2015) 6724–; doi:10.1039/C5CE01250C

data_7221659
_publ_section_title
;
 Metal-controlled structural variations of coordination architectures
 constructed from flexible 1H-benzimidazole-1-propionic acid
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6724
_journal_paper_doi               10.1039/C5CE01250C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C20 H18 N4 O4 Zn'
_chemical_formula_sum            'C20 H18 N4 O4 Zn'
_chemical_formula_weight         443.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-13 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.025(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2788(2)
_cell_length_b                   8.36930(10)
_cell_length_c                   16.8959(4)
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      3.01
_cell_volume                     1836.51(6)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14749
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0271(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+1.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                3218
_reflns_number_total             3803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01250c2.cif
_cod_data_source_block           66
_cod_depositor_comments
'Adding full bibliography for 7221656--7221661.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7221659