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_4513617
_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         'C24 H18 N4 O6 Zn, H2 O'
_chemical_formula_sum            'C24 H20 N4 O7 Zn'
_chemical_formula_weight         541.81
_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                112.112(7)
_cell_angle_beta                 110.466(7)
_cell_angle_gamma                100.432(8)
_cell_formula_units_Z            2
_cell_length_a                   9.540(7)
_cell_length_b                   12.277(9)
_cell_length_c                   12.440(9)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.34
_cell_volume                     1179.7(15)
_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      275(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0206
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31822
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         1.919
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6375
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4838
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0395P)^2^+0.5076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4469
_reflns_number_total             4838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01044_si_006.cif
_cod_data_source_block           CP5
_cod_depositor_comments
'Adding full bibliography for 4513613--4513620.cif.'
_cod_original_cell_volume        1179.8(14)
_cod_database_code               4513617
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              47497
_shelx_hkl_checksum              53409