Versatility of Two Diimidazole Building Blocks in Coordination-Driven Self-Assembly.
Roy, Bijan; Saha, Rupak; Ghosh, Aloke Kumar; Patil, Yogesh; Mukherjee, Partha Sarathi; Inorganic chemistry 56 (2017) 3579–3588; doi:10.1021/acs.inorgchem.7b00037

data_4345295
_publ_section_title
;
 Versatility of Two Diimidazole Building Blocks in Coordination-Driven
 Self-Assembly.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3579
_journal_page_last               3588
_journal_paper_doi               10.1021/acs.inorgchem.7b00037
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         C80H120N24Pd4,8(NO3),4(O)
_chemical_formula_sum            'C80 H120 N32 O28 Pd4'
_chemical_formula_weight         2403.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                89.882(6)
_cell_angle_beta                 80.001(6)
_cell_angle_gamma                85.863(6)
_cell_formula_units_Z            1
_cell_length_a                   8.977(2)
_cell_length_b                   16.826(4)
_cell_length_c                   19.366(4)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      3.04
_cell_volume                     2873.1(11)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_av_unetI/netI     0.1646
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.912
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       'Rod shaped'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.507
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         13371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1878
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+6.2173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7168
_reflns_number_total             13371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00037_si_004.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4345294--4345296.cif.'
_cod_original_cell_volume        2873.0(11)
_cod_database_code               4345295
_shelxl_version_number           2013-4
_shelx_res_checksum              79481
_shelx_hkl_checksum              87077
_publcif_funding_html
;
;