Tuning the formation of dicarboxylate linker-assisted supramolecular 1D chains and squares of Ni(ii) using coordination and hydrogen bonds
Khullar, Sadhika; Gupta, Vijay; Mandal, Sanjay K.; CrystEngComm 16 (2014) 5705–; doi:10.1039/c4ce00434e

data_7216122
_publ_section_title
;
 Tuning the formation of dicarboxylate linker-assisted supramolecular 1D
 chains and squares of Ni(ii) using coordination and hydrogen bonds
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5705
_journal_paper_doi               10.1039/c4ce00434e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C20 H25 N3 Ni O6, 2(H2 O)'
_chemical_formula_sum            'C20 H29 N3 Ni O8'
_chemical_formula_weight         498.17
_chemical_name_common            '[Ni(bpta)(H2O)2(adc)].2H2O'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9083(6)
_cell_length_b                   17.7966(7)
_cell_length_c                   18.4094(8)
_cell_measurement_reflns_used    4884
_cell_measurement_temperature    140.(2)
_cell_measurement_theta_max      24.1420
_cell_measurement_theta_min      2.2126
_cell_volume                     4556.7(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24675
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.16
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+4.7923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                2939
_reflns_number_total             4028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00434e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7216121--7216124.cif.'
_cod_database_code               7216122