Diaquabis(5-carboxy-1<i>H</i>-pyrazole-3-carboxylato-κ^2^<i>N</i>^2^,<i>O</i>^3^)cobalt(II) dihydrate
Xie, Hui-Dong; Jin, Li; Xie, Cheng-Zhi; Acta Crystallographica Section E 65 (2009) m1009–m1010; doi:10.1107/S1600536809029456

data_2222803
_publ_section_title
;Diaquabis(5-carboxy-1<i>H</i>-pyrazole-3-carboxylato-\k^2^<i>N</i>^2^,<i>O</i>^3^)cobalt(II)
 dihydrate
;
_journal_coeditor_code           LH2869
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1009
_journal_page_last               m1010
_journal_paper_doi               10.1107/S1600536809029456
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C5 H3 N2 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C10 H10 Co N4 O10, 2(H2 O)'
_chemical_formula_sum            'C10 H14 Co N4 O12'
_chemical_formula_weight         441.18
_chemical_name_systematic
;
Diaquabis(5-carboxy-1<i>H</i>-pyrazole-3-carboxylato-
\k^2^<i>N</i>^2^,<i>O</i>^3^)cobalt(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                 108.641(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.030(3)
_cell_length_b                   12.483(4)
_cell_length_c                   6.827(2)
_cell_measurement_reflns_used    2747
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.69
_cell_volume                     809.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0330
_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            5748
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0775P)^2^+1.4115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                1331
_reflns_number_total             1502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2869.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        809.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222803
_cod_database_fobs_code          2222803