New Series of ZnII/CdIIMixed Ligand Coordination Polymers: Toward the Design of Metallogels
Husain, Ahmad; Parveen, Rumana; Dastidar, Parthasarathi; Crystal Growth & Design 15 (2015) 5075–; doi:10.1021/acs.cgd.5b01044

data_4513614
_publ_section_title
;
 New Series of ZnII/CdIIMixed Ligand Coordination Polymers: Toward the
 Design of Metallogels
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5075
_journal_paper_doi               10.1021/acs.cgd.5b01044
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C40 H26 N6 O10 Zn2, H2 O'
_chemical_formula_sum            'C40 H28 N6 O11 Zn2'
_chemical_formula_weight         899.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.300(5)
_cell_angle_beta                 84.163(5)
_cell_angle_gamma                67.577(4)
_cell_formula_units_Z            2
_cell_length_a                   7.950(3)
_cell_length_b                   9.073(3)
_cell_length_c                   27.881(10)
_cell_measurement_reflns_used    4394
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.43
_cell_volume                     1848.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.204
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6598
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7525
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0631P)^2^+0.7193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5160
_reflns_number_total             7525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01044_si_009.cif
_cod_data_source_block           CP8
_cod_depositor_comments
'Adding full bibliography for 4513613--4513620.cif.'
_cod_original_cell_volume        1848.7(12)
_cod_database_code               4513614
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.810
_shelx_res_checksum              13977
_shelx_hkl_checksum              9801