Crystal structure of [NaZn(BTC)(H~2~O)~4~]·1.5H~2~O (BTC = benzene-1,3,5-tricarboxylate): a heterometallic coordination compound
Ni, Min; Li, Quanle; Chen, Hao; Li, Shengqing; Acta Crystallographica Section E 71 (2015) m143–m144; doi:10.1107/S2056989015012001

data_2240884
_publ_section_title
;
 Crystal structure of [NaZn(BTC)(H~2~O)~4~]&#x00B7;1.5H~2~O (BTC =
 benzene-1,3,5-tricarboxylate): a heterometallic coordination compound
;
_journal_coeditor_code           ZP2017
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m143
_journal_page_last               m144
_journal_paper_doi               10.1107/S2056989015012001
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Na Zn (C9 H3 O6) (H2 O)4], 1.5H2 O'
_chemical_formula_moiety         'C9 H11 Na O10 Zn, 1.5(H2 O)'
_chemical_formula_sum            'C9 H14 Na O11.5 Zn'
_chemical_formula_weight         394.56
_chemical_name_systematic
;
Poly[[\m-aqua-triaqua(\m~3~-benzene-1,3,5-tricarboxylato)sodiumzinc]
sesquihydrate]
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                66.923(2)
_cell_angle_beta                 73.598(2)
_cell_angle_gamma                84.720(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0980(11)
_cell_length_b                   9.8000(16)
_cell_length_c                   11.2043(17)
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      2.40
_cell_volume                     687.68(19)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS7 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7585
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.044
_diffrn_reflns_theta_min         2.259
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.9633
_exptl_absorpt_correction_T_min  0.9117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    ' not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0356P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                2567
_reflns_number_total             4331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zp2017sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C9 H14 Na O11.50 Zn'
_cod_database_code               2240884
_cod_database_fobs_code          2240884
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           20.13