Polymorphs or solvates? Coordination of 3,5-dihydroxybenzoate to copper and zinc metal centers
Linsheng Feng; Zhichao Chen; Matthias Zeller; Rudy L. Luck; Inorganica Chimica Acta 394 (2013) 729–740; doi:10.1016/j.ica.2012.09.036

data_1512821
_publ_section_title
;
 Polymorphs or solvates? Coordination of 3,5-dihydroxybenzoate to copper
 and zinc metal centers
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              729
_journal_page_last               740
_journal_paper_doi               10.1016/j.ica.2012.09.036
_journal_volume                  394
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C14 H10 Cu O8), 3(C H2 Cl2), 2(C H4 O)'
_chemical_formula_sum            'C33 H34 Cl6 Cu2 O18'
_chemical_formula_weight         1058.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.569(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.537(2)
_cell_length_b                   11.292(3)
_cell_length_c                   21.660(5)
_cell_measurement_reflns_used    2817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9506
_cell_measurement_theta_min      2.4352
_cell_measurement_wavelength     0.71073
_cell_volume                     2045.6(9)
_computing_cell_refinement       'SAINT V7.66A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.117753
_diffrn_orient_matrix_UB_12      -0.133207E-1
_diffrn_orient_matrix_UB_13      -0.581574E-2
_diffrn_orient_matrix_UB_21      -0.202304E-2
_diffrn_orient_matrix_UB_22      -0.286416E-1
_diffrn_orient_matrix_UB_23      -0.43895E-1
_diffrn_orient_matrix_UB_31      0.196588E-1
_diffrn_orient_matrix_UB_32      -0.82736E-1
_diffrn_orient_matrix_UB_33      0.16132E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0759
_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       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14724
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.31
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+5.1497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                4226
_reflns_number_total             5856
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2013-394-729-740-3.cif
_cod_data_source_block           new
_cod_original_cell_volume        2045.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512821