Solvent-Dependent Structural Variation of Zinc(II) Coordination Polymers and Their Catalytic Activity in the Knoevenagel Condensation Reaction
Karmakar, Anirban; Rúbio, Guilherme M. D. M.; Guedes da Silva, M. Fátima C.; Hazra, Susanta; Pombeiro, Armando J. L.; Crystal Growth & Design 15 (2015) 4185–; doi:10.1021/acs.cgd.5b00948

data_4513488
_publ_section_title
;
 Solvent-Dependent Structural Variation of Zinc(II) Coordination Polymers
 and Their Catalytic Activity in the Knoevenagel Condensation Reaction
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4185
_journal_paper_doi               10.1021/acs.cgd.5b00948
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C10 H11 N O7 Zn'
_chemical_formula_sum            'C10 H11 N O7 Zn'
_chemical_formula_weight         322.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 106.246(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4078(3)
_cell_length_b                   10.1634(5)
_cell_length_c                   10.1735(5)
_cell_measurement_reflns_used    7763
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.89
_cell_volume                     636.09(5)
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11369
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.892
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.7
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       Block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 1147 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2580
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0449P)^2^+0.0371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.886
_reflns_friedel_fraction_full    0.994
_reflns_friedel_fraction_max     0.995
_reflns_number_gt                2483
_reflns_number_total             2580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00948_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 4513488--4513492.cif.'
_cod_database_code               4513488
_shelx_estimated_absorpt_t_min   0.564
_shelx_estimated_absorpt_t_max   0.719
_shelxl_version_number           2014-1
_shelx_res_checksum              48692
_shelx_hkl_checksum              12300