#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/25/2212526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212526
loop_
_publ_author_name
'Liang Ding'
'Jun-Hui Zuo'
'Chong-Bo Liu'
'Rui-Hong Deng'
'Hui-Liang Wen'
_publ_section_title
;
 Diaquabis(5-phenyl-1H-pyrazole-3-carboxylato)cobalt(II)
;
_journal_coeditor_code           DN2122
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m650
_journal_page_last               m651
_journal_paper_doi               10.1107/S1600536807004126
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C10 H7 N O2)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H18 Co N4 O6'
_chemical_formula_sum            'C20 H18 Co N4 O6'
_chemical_formula_weight         469.31
_chemical_name_systematic
;
Diaquabis(5-phenyl-1H-pyrazole-3-carboxylato)cobalt(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.886(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8575(7)
_cell_length_b                   33.087(5)
_cell_length_c                   6.2855(9)
_cell_measurement_reflns_used    2721
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.41
_cell_volume                     976.3(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7362
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.7243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0346
_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/[σ²(Fo²)+(0.0311P)²+0.8985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                1607
_reflns_number_total             1816
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2122.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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212526
_cod_database_fobs_code          2212526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.5000 0.5000 1.0000 0.02632(15) Uani d S 1
O O1 0.6631(3) 0.51935(5) 0.7399(3) 0.0280(4) Uani d . 1
O O2 0.6491(4) 0.57026(5) 0.5022(3) 0.0367(4) Uani d . 1
O O3 0.8617(4) 0.52794(5) 1.2289(3) 0.0303(4) Uani d D 1
N N1 0.3166(4) 0.55654(6) 0.9334(3) 0.0276(4) Uani d . 1
N N2 0.1553(4) 0.58219(6) 1.0143(3) 0.0290(5) Uani d . 1
H H2 0.0773 0.5762 1.1185 0.035 Uiso calc R 1
C C1 0.5835(5) 0.55440(7) 0.6606(4) 0.0257(5) Uani d . 1
C C2 0.3956(5) 0.57699(7) 0.7759(4) 0.0255(5) Uani d . 1
C C3 0.2841(5) 0.61581(7) 0.7569(4) 0.0287(5) Uani d . 1
H H3A 0.3082 0.6358 0.6594 0.034 Uiso calc R 1
C C4 0.1290(5) 0.61857(7) 0.9136(4) 0.0270(5) Uani d . 1
C C5 -0.0378(5) 0.65139(7) 0.9753(4) 0.0312(6) Uani d . 1
C C6 -0.0973(6) 0.68566(8) 0.8460(6) 0.0494(8) Uani d . 1
H H6 -0.0254 0.6882 0.7231 0.059 Uiso calc R 1
C C7 -0.2640(7) 0.71648(9) 0.8983(7) 0.0668(10) Uani d . 1
H H7 -0.3048 0.7393 0.8090 0.080 Uiso calc R 1
C C8 -0.3675(7) 0.71341(10) 1.0795(7) 0.0693(11) Uani d . 1
H H8 -0.4777 0.7341 1.1144 0.083 Uiso calc R 1
C C9 -0.3093(7) 0.67973(11) 1.2105(6) 0.0583(9) Uani d . 1
H H9 -0.3808 0.6777 1.3339 0.070 Uiso calc R 1
C C10 -0.1447(6) 0.64857(9) 1.1609(5) 0.0444(7) Uani d . 1
H H10 -0.1056 0.6259 1.2511 0.053 Uiso calc R 1
H H1W 1.001(5) 0.5130(9) 1.276(5) 0.074(12) Uiso d D 1
H H2W 0.804(7) 0.5374(9) 1.332(4) 0.078(12) Uiso d D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Co1 N1 3_667 . 179.9990(10)
N1 Co1 O1 3_667 . 101.83(7)
N1 Co1 O1 . . 78.17(7)
N1 Co1 O1 3_667 3_667 78.17(7)
N1 Co1 O1 . 3_667 101.83(7)
O1 Co1 O1 . 3_667 179.9980(10)
N1 Co1 O3 3_667 . 91.02(7)
N1 Co1 O3 . . 88.98(7)
O1 Co1 O3 . . 89.03(6)
O1 Co1 O3 3_667 . 90.97(6)
N1 Co1 O3 3_667 3_667 88.97(7)
N1 Co1 O3 . 3_667 91.03(7)
O1 Co1 O3 . 3_667 90.97(6)
O1 Co1 O3 3_667 3_667 89.03(6)
O3 Co1 O3 . 3_667 180.0
C1 O1 Co1 . . 116.35(13)
Co1 O3 H1W . . 115(2)
Co1 O3 H2W . . 107(2)
H1W O3 H2W . . 111.1(17)
C2 N1 N2 . . 105.55(18)
C2 N1 Co1 . . 114.69(15)
N2 N1 Co1 . . 139.40(15)
N1 N2 C4 . . 112.35(19)
N1 N2 H2 . . 123.8
C4 N2 H2 . . 123.8
O2 C1 O1 . . 125.6(2)
O2 C1 C2 . . 119.4(2)
O1 C1 C2 . . 114.98(19)
N1 C2 C3 . . 110.7(2)
N1 C2 C1 . . 115.6(2)
C3 C2 C1 . . 133.7(2)
C2 C3 C4 . . 105.7(2)
C2 C3 H3A . . 127.1
C4 C3 H3A . . 127.1
N2 C4 C3 . . 105.7(2)
N2 C4 C5 . . 121.9(2)
C3 C4 C5 . . 132.4(2)
C6 C5 C10 . . 118.7(2)
C6 C5 C4 . . 119.9(2)
C10 C5 C4 . . 121.4(2)
C5 C6 C7 . . 120.6(3)
C5 C6 H6 . . 119.7
C7 C6 H6 . . 119.7
C8 C7 C6 . . 120.3(3)
C8 C7 H7 . . 119.8
C6 C7 H7 . . 119.8
C7 C8 C9 . . 120.0(3)
C7 C8 H8 . . 120.0
C9 C8 H8 . . 120.0
C8 C9 C10 . . 120.7(3)
C8 C9 H9 . . 119.6
C10 C9 H9 . . 119.6
C9 C10 C5 . . 119.8(3)
C9 C10 H10 . . 120.1
C5 C10 H10 . . 120.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 N1 3_667 2.0682(19)
Co1 N1 . 2.0682(19)
Co1 O1 . 2.0917(16)
Co1 O1 3_667 2.0917(15)
Co1 O3 . 2.1708(18)
Co1 O3 3_667 2.1708(18)
O1 C1 . 1.282(3)
O2 C1 . 1.237(3)
O3 H1W . 0.83(3)
O3 H2W . 0.83(3)
N1 C2 . 1.335(3)
N1 N2 . 1.341(3)
N2 C4 . 1.351(3)
N2 H2 . 0.8600
C1 C2 . 1.502(3)
C2 C3 . 1.387(3)
C3 C4 . 1.388(3)
C3 H3A . 0.9300
C4 C5 . 1.465(3)
C5 C6 . 1.381(4)
C5 C10 . 1.397(4)
C6 C7 . 1.393(4)
C6 H6 . 0.9300
C7 C8 . 1.362(5)
C7 H7 . 0.9300
C8 C9 . 1.371(5)
C8 H8 . 0.9300
C9 C10 . 1.388(4)
C9 H9 . 0.9300
C10 H10 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H2W O2 1_556 0.83(3) 1.82(3) 2.625(2) 164(3) yes
O3 H1W O1 3_767 0.83(3) 1.98(3) 2.754(2) 156(3) yes
N2 H2 O3 1_455 0.86 2.12 2.839(3) 140.8 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
N1 Co1 O1 C1 3_667 179.68(16)
N1 Co1 O1 C1 . -0.32(16)
O3 Co1 O1 C1 . -89.48(16)
O3 Co1 O1 C1 3_667 90.53(16)
O1 Co1 N1 C2 . -2.67(16)
O1 Co1 N1 C2 3_667 177.33(16)
O3 Co1 N1 C2 . 86.55(17)
O3 Co1 N1 C2 3_667 -93.45(17)
O1 Co1 N1 N2 . -174.4(3)
O1 Co1 N1 N2 3_667 5.6(3)
O3 Co1 N1 N2 . -85.2(2)
O3 Co1 N1 N2 3_667 94.8(2)
C2 N1 N2 C4 . -0.2(3)
Co1 N1 N2 C4 . 172.02(19)
Co1 O1 C1 O2 . -177.26(19)
Co1 O1 C1 C2 . 2.9(2)
N2 N1 C2 C3 . 0.1(3)
Co1 N1 C2 C3 . -174.35(16)
N2 N1 C2 C1 . 179.36(19)
Co1 N1 C2 C1 . 4.9(3)
O2 C1 C2 N1 . 174.9(2)
O1 C1 C2 N1 . -5.3(3)
O2 C1 C2 C3 . -6.0(4)
O1 C1 C2 C3 . 173.8(2)
N1 C2 C3 C4 . 0.0(3)
C1 C2 C3 C4 . -179.1(2)
N1 N2 C4 C3 . 0.2(3)
N1 N2 C4 C5 . -180.0(2)
C2 C3 C4 N2 . -0.1(3)
C2 C3 C4 C5 . -180.0(2)
N2 C4 C5 C6 . -169.6(3)
C3 C4 C5 C6 . 10.2(4)
N2 C4 C5 C10 . 9.0(4)
C3 C4 C5 C10 . -171.2(3)
C10 C5 C6 C7 . -0.9(4)
C4 C5 C6 C7 . 177.7(3)
C5 C6 C7 C8 . 0.9(5)
C6 C7 C8 C9 . -0.4(6)
C7 C8 C9 C10 . 0.1(5)
C8 C9 C10 C5 . -0.2(5)
C6 C5 C10 C9 . 0.6(4)
C4 C5 C10 C9 . -178.0(3)
