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_7037582
_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         'C36 H50 N14 Pd2, 4(N O3), 4(H2 O)'
_chemical_formula_sum            'C36 H50 N18 O12 Pd2'
_chemical_formula_weight         1211.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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
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_cell_measurement_temperature    100(2)
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_cell_volume                     9810(4)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'ORTEP-3 for windows'
_computing_publication_material  Platon
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.994
_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  0.0592
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            97587
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         3.012
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.808
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_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(sadabs; Bruker)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       Cube
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.20
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.529
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_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0913
_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^)+(0.0264P)^2^+366.2855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                9335
_reflns_number_total             11295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03185k2.cif
_cod_data_source_block           MC-3
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_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              31614