The building block approach to extended solids: 3,5-pyrazoledicarboxylate coordination compounds of increasing dimensionality.
King, Philippa; Clérac, Rodolphe; Anson, Christopher E.; Powell, Annie K.; Dalton transactions (Cambridge, England : 2003)  (2004) 852–861; doi:10.1039/b315067d

data_7013820
_publ_section_title
;
 The building block approach to extended solids:
 3,5-pyrazoledicarboxylate coordination compounds of increasing
 dimensionality.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              852
_journal_page_last               861
_journal_paper_doi               10.1039/b315067d
_journal_year                    2004
_chemical_formula_sum            'C10 H14 N4 O12 Zn'
_chemical_formula_weight         447.62
_chemical_name_common
;trans-diaquo-bis(pyrazole-3-carboxylic acid-5-
carboxylate)zinc(ii) dihydrate
;
_chemical_name_systematic
;
trans-diaquo-bis(pyrazole-3-carboxylic acid-5-carboxylate)zinc(II)
dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.021(2)
_cell_length_b                   12.456(5)
_cell_length_c                   6.871(3)
_cell_measurement_temperature    293(2)
_cell_volume                     814.6(5)
_computing_cell_refinement
;
HKL suite of programs: DENZO, XDISPLAYF (Otwinowski and Minor, 1997)
;
_computing_data_collection       'RAXIS software (Rikagu Corp., 1994)'
_computing_data_reduction
;
HKL suite of programs: SCALEPACK (Otwinowski and Minor, 1997)
;
_computing_molecular_graphics    'XP: SHELXTL/PC 5.03 (Siemens, 1995)'
_computing_publication_material  'XCIF: SHELXTL/PC 5.03 (Siemens, 1995)'
_computing_structure_refinement  'XL: SHELXTL/PC 5.03 (Siemens, 1995)'
_computing_structure_solution    'XS: SHELXTL/PC 5.03 (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Rigaku R-AXIS IIC'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2886
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.0112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                1103
_reflns_number_total             1498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315067d.txt
_cod_data_source_block           p211a
_cod_database_code               7013820