<i>catena</i>-Poly[hexaaquazinc(II) bis[[triaquazincate(II)]-μ-(5-carboxylato-<i>m</i>-phenylenedioxy)diacetato-κ^2^<i>O</i>^1^:<i>O</i>^5^] heptahydrate]
Wen, Yi-Hang; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2378–m2379; doi:10.1107/S1600536807040093

data_2215027
_publ_section_title
;<i>catena</i>-Poly[hexaaquazinc(II)
 bis[[triaquazincate(II)]-\m-(5-carboxylato-<i>m</i>-phenylenedioxy)diacetato-\k^2^<i>O</i>^1^:<i>O</i>^5^]
 heptahydrate]
;
_journal_coeditor_code           BT2477
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2378
_journal_page_last               m2379
_journal_paper_doi               10.1107/S1600536807040093
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn (H2 O)6] [Zn (C11 H7 O8) (H2 O)3]2 , 7H2 O'
_chemical_formula_moiety         'H12 O6 Zn 2+ , 2C11 H13 O11 Zn1 - , 7H2 O'
_chemical_formula_sum            'C22 H52 O35 Zn3'
_chemical_formula_weight         1072.75
_chemical_name_systematic
;
<i>catena</i>-Poly[hexaaquazinc(II)
bis[[triaquazincate(II)]-\m-(5-carboxylato-<i>m</i>-phenylenedioxy)diacetato-
\k^2^<i>O</i>^1^:<i>O</i>^5^] heptahydrate]
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                70.8720(10)
_cell_angle_beta                 76.4360(10)
_cell_angle_gamma                74.5890(10)
_cell_formula_units_Z            1
_cell_length_a                   7.20440(10)
_cell_length_b                   11.29590(10)
_cell_length_c                   13.6932(2)
_cell_measurement_reflns_used    9439
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     1001.59(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14916
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.609
_refine_ls_abs_structure_details 'Flack (1983), with 3182 Friedel pairs'
_refine_ls_abs_structure_Flack   0.150(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7671
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                7353
_reflns_number_total             7671
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2477.cif
_cod_data_source_block           I
_cod_database_code               2215027
_cod_database_fobs_code          2215027