Poly[[bis{μ~3~-2-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)(phenyl)methyl]propanedioato}tetrasodium(I)] 7.5-hydrate]
Meskini, Ihssan; Daoudi, Maria; Daran, Jean-Claude; Ben Hadda, Taibi; Zouihri, Hafid; Acta Crystallographica Section E 66 (2010) m1009–m1010; doi:10.1107/S1600536810028515

data_2227130
_publ_section_title
;
 Poly[[bis{\m~3~-2-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)(phenyl)methyl]propanedioato}tetrasodium(I)]
 7.5-hydrate]
;
_journal_coeditor_code           XU2795
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1009
_journal_page_last               m1010
_journal_paper_doi               10.1107/S1600536810028515
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na4 (C15 H14 N2 O4)2], 7.5H2 O'
_chemical_formula_moiety         'C30 H28 N4 Na4 O8, 7.5(H2 O)'
_chemical_formula_sum            'C30 H43 N4 Na4 O15.5'
_chemical_formula_weight         799.64
_chemical_name_systematic
;
Poly[[bis{\m~3~-2-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-
yl)(phenyl)methyl]propanedioato}tetrasodium(I)] 7.5-hydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.139(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.8211(11)
_cell_length_b                   14.4951(4)
_cell_length_c                   16.1113(5)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    2648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      1.5
_cell_volume                     7265.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD 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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76380
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+2.7360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                6490
_reflns_number_total             9034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2795.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H43 N4 Na4 O15.50'
_cod_database_code               2227130
_cod_database_fobs_code          2227130