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_7221657
_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         'C40 H38 Cu2 N8 O9, 7(H2 O)'
_chemical_formula_sum            'C40 H52 Cu2 N8 O16'
_chemical_formula_weight         1027.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 90.758(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.010(11)
_cell_length_b                   10.830(5)
_cell_length_c                   15.972(7)
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.27
_cell_volume                     4499(3)
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36766
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.8983
_exptl_absorpt_correction_T_min  0.8112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8830
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0600P)^2^+1.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                6798
_reflns_number_total             8830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01250c2.cif
_cod_data_source_block           yf140616
_cod_depositor_comments
'Adding full bibliography for 7221656--7221661.cif.'
_cod_original_cell_volume        4498(3)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7221657