Bis(μ-pyridazine-3-carboxylato)-κ^3^<i>N</i>,<i>O</i>:<i>O</i>;κ^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[triaquacalcium(II)]
Wojciech Starosta; Janusz Leciejewicz; Acta Crystallographica Section E 63 (2007) m1662–m1663; doi:10.1107/S1600536807022544

data_2213876
_publ_section_title
Bis(\m-pyridazine-3-carboxylato)-\k^3^<i>N</i>,<i>O</i>:<i>O</i>;\k^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[triaquacalcium(II)]
_journal_coeditor_code           LH2377
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1662
_journal_page_last               m1663
_journal_paper_doi               10.1107/S1600536807022544
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ca2 (C5 H3 N2 O2)2 (H2 O)6]'
_chemical_formula_moiety         'C20 H24 Ca2 N8 O14'
_chemical_formula_sum            'C20 H24 Ca2 N8 O14'
_chemical_formula_weight         680.63
_chemical_name_common            'calcium pyridazinate'
_chemical_name_systematic
Bis(\m-pyridazine-3-carboxylato)-\k^3^N,O:O;\k^3^O:N,O-bis[triaquacalcium(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1730(18)
_cell_length_b                   10.539(2)
_cell_length_c                   14.984(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1429.0(5)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma Diffraction, 1996)'
_computing_data_reduction        'DATAPROC (Kuma Diffraction, 2001)'
_computing_molecular_graphics    'XP (Siemens, 1992) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kuma KM4 four-circle'
_diffrn_measurement_method       'profile data from \q/2\q'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4432
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        2.50
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.90120
_exptl_absorpt_correction_T_min  0.87715
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0631P)^2^+0.4166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                3154
_reflns_number_total             4182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2377.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213876
_cod_database_fobs_code          2213876