Hierarchical importance of coordination and hydrogen bonds in the formation of homochiral 2D coordination polymers and 2D supramolecular assemblies
Kumar, Navnita; Khullar, Sadhika; Singh, Yogesh; Mandal, Sanjay K.; CrystEngComm 16 (2014) 6730–; doi:10.1039/c4ce00387j

data_7217041
_publ_section_title
;
 Hierarchical importance of coordination and hydrogen bonds in the
 formation of homochiral 2D coordination polymers and 2D supramolecular
 assemblies
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6730
_journal_paper_doi               10.1039/c4ce00387j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C30 H30 Cu2 N4 O8, 2(H2 O)'
_chemical_formula_sum            'C30 H34 Cu2 N4 O10'
_chemical_formula_weight         737.69
_chemical_name_common            '[Cu2(4,4?-bpy)(Hsersal)2].2H2O'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.653(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.187(5)
_cell_length_b                   6.6672(13)
_cell_length_c                   10.488(2)
_cell_measurement_reflns_used    3794
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      24.9619
_cell_measurement_theta_min      2.3260
_cell_volume                     1730.9(6)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2011.4-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0168
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5622
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       regular
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.479
_refine_ls_abs_structure_details
;
Flack x determined using 1201 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.045(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0524
_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^)+(0.1077P)^2^+6.3632P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                2804
_reflns_number_total             3007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00387j1.cif
_cod_data_source_block           2
_cod_database_code               7217041