#------------------------------------------------------------------------------
#$Date: 2017-04-04 15:59:18 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345296.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4345296
loop_
_publ_author_name
'Roy, Bijan'
'Saha, Rupak'
'Ghosh, Aloke Kumar'
'Patil, Yogesh'
'Mukherjee, Partha Sarathi'
_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         C144H120N48Pd6
_chemical_formula_sum            'C144 H120 N48 Pd6'
_chemical_formula_weight         3161.27
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.810(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.293(3)
_cell_length_b                   31.265(3)
_cell_length_c                   35.443(4)
_cell_measurement_reflns_used    9422
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      3.04
_cell_volume                     34431(6)
_computing_cell_refinement       'bruker saint'
_computing_data_collection       'Bruker kappa apexII ccd'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    ortep-III
_computing_publication_material  'WinGX v1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    shelxs-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker kappa apexII ccd'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_av_unetI/netI     0.2159
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            305847
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.481
_diffrn_reflns_theta_min         2.951
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.335
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.610
_exptl_crystal_description       'Block shaped'
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         34839
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1107P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15617
_reflns_number_total             34839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00037_si_005.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 4345294--4345296.cif.'
_cod_database_code               4345296
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
