One- and Two-Step Self-Assembly Processes in Zn(II) Supramolecular Frameworks with Ditopic Bis(pyrazolyl)methane Ligands. Chiral Recognition and Formation of Cyclic Helicates
Durá, Gema; Carrión, M. Carmen; Jalón, Félix A.; Manzano, Blanca R.; Rodríguez, Ana M.; Crystal Growth & Design 15 (2015) 5174–; doi:10.1021/acs.cgd.5b01150

data_4513646
_publ_section_title
;
 One- and Two-Step Self-Assembly Processes in Zn(II) Supramolecular
 Frameworks with Ditopic Bis(pyrazolyl)methane Ligands. Chiral Recognition
 and Formation of Cyclic Helicates
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5174
_journal_paper_doi               10.1021/acs.cgd.5b01150
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C24 H22 N14 O12 Zn2, C H3 O'
_chemical_formula_sum            'C25 H25 N14 O13 Zn2'
_chemical_formula_weight         860.33
_chemical_name_systematic
;
 ?
;
_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                 117.008(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.250(4)
_cell_length_b                   13.4692(13)
_cell_length_c                   16.4820(16)
_cell_measurement_reflns_used    2403
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      20.467
_cell_measurement_theta_min      2.344
_cell_volume                     6774.3(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'WINGX v2013.3 (Farrugia, 2013)'
_computing_publication_material  'WINGX v2013.3 (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.364
_diffrn_reflns_theta_min         1.953
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       prism
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5331
_reflns_number_total             8532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01150_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4513645--4513647.cif.'
_cod_database_code               4513646
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.902
_shelxl_version_number           2013-4
_shelx_res_checksum              55179
_shelx_hkl_checksum              12754