Conformation-selective coordination-driven self-assembly of a ditopic donor with Pd(II) acceptors.
Howlader, Prodip; Mukherjee, Sandip; Saha, Rajat; Mukherjee, Partha Sarathi; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20493–20501; doi:10.1039/c5dt03185k

data_7037580
_publ_section_title
;
 Conformation-selective coordination-driven self-assembly of a ditopic
 donor with Pd(II) acceptors.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20493
_journal_page_last               20501
_journal_paper_doi               10.1039/c5dt03185k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C144 H104 N60 Pd6, 6(N O3),  6(Cl O4), 4H2O'
_chemical_formula_sum            'C144 H112 Cl6 N66 O46 Pd6'
_chemical_formula_weight         4354.03
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.770(3)
_cell_length_b                   22.770(3)
_cell_length_c                   27.582(4)
_cell_measurement_reflns_used    8751
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.614
_cell_measurement_theta_min      2.924
_cell_volume                     14301(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2101
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            242185
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.614
_diffrn_reflns_theta_min         2.924
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_description       Cube
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.131
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8751
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.2353
_refine_ls_R_factor_gt           0.1502
_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^)+(0.1953P)^2^+152.0659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3800
_refine_ls_wR_factor_ref         0.4218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5384
_reflns_number_total             8751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03185k2.cif
_cod_data_source_block           CG-1
_cod_original_cell_volume        14300(5)
_cod_database_code               7037580
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              22601