#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205406.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7205406
loop_
_publ_author_name
'Saha, Rajat'
'Biswas, Susobhan'
'Mostafa, Golam'
_publ_section_title
;
 pH-Triggered construction of NLO active CMOFs: change in
 supramolecular assembly, water clusters, helical architectures and
 their properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              1018
_journal_paper_doi               10.1039/c0ce00505c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         C7H7CoNO6,H2O
_chemical_formula_sum            'C7 H9 Co N O7'
_chemical_formula_weight         278.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.39530(10)
_cell_length_b                   7.34220(10)
_cell_length_c                   13.9495(2)
_cell_measurement_reflns_used    1753
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.61
_cell_volume                     962.27(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7279
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    nonref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0281
_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/[σ²(Fo²)+(0.0406P)²+0.5602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                1694
_reflns_number_total             1753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00505C.TXT
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_formula_sum        C7H9CoNO7
_cod_database_code               7205406
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35505(4) 0.65189(5) 0.51478(3) 0.01798(14) Uani 1 1 d . . .
O1W O 0.2721(3) 0.8855(3) 0.4575(2) 0.0319(6) Uani 1 1 d . . .
H1W1 H 0.1844 0.9168 0.4569 0.038 Uiso 1 1 d R . .
H2W1 H 0.3172 0.9720 0.4858 0.038 Uiso 1 1 d R . .
O1 O 0.2084(2) 0.6728(3) 0.62467(17) 0.0241(5) Uani 1 1 d . . .
O3 O 0.6972(2) 0.0002(3) 0.56574(19) 0.0254(6) Uani 1 1 d . . .
O4 O 0.5285(2) -0.2108(3) 0.58424(18) 0.0231(5) Uani 1 1 d . . .
O2 O 0.0820(3) 0.5135(4) 0.72942(19) 0.0302(6) Uani 1 1 d . . .
O3W O 0.3351(4) 0.1831(4) 0.3621(2) 0.0529(8) Uani 1 1 d . . .
H1W3 H 0.3478 0.0691 0.3559 0.063 Uiso 1 1 d R . .
H2W3 H 0.2724 0.2153 0.3215 0.063 Uiso 1 1 d R . .
O2W O 0.4953(2) 0.5923(4) 0.40752(17) 0.0270(6) Uani 1 1 d . . .
H1W2 H 0.5615 0.6045 0.3664 0.032 Uiso 1 1 d R . .
H2W2 H 0.4564 0.4894 0.3981 0.032 Uiso 1 1 d R . .
C7 C 0.5723(3) -0.0485(4) 0.5860(2) 0.0193(7) Uani 1 1 d . . .
C2 C 0.2672(4) 0.2058(5) 0.7015(3) 0.0249(8) Uani 1 1 d . . .
H2 H 0.1951 0.1881 0.7462 0.030 Uiso 1 1 calc R . .
C1 C 0.2828(3) 0.3710(5) 0.6565(2) 0.0194(7) Uani 1 1 d . . .
N1 N 0.3885(3) 0.4031(4) 0.5928(2) 0.0190(6) Uani 1 1 d . . .
C5 C 0.4809(3) 0.2704(4) 0.5742(2) 0.0195(7) Uani 1 1 d . . .
H5 H 0.5553 0.2933 0.5320 0.023 Uiso 1 1 calc R . .
C6 C 0.1825(3) 0.5296(5) 0.6721(2) 0.0202(7) Uani 1 1 d . . .
C3 C 0.3599(4) 0.0666(5) 0.6794(2) 0.0256(7) Uani 1 1 d . . .
H3 H 0.3486 -0.0480 0.7069 0.031 Uiso 1 1 calc R . .
C4 C 0.4703(4) 0.0997(5) 0.6156(2) 0.0207(7) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2W Co1 O1W 98.01(11) . . ?
O2W Co1 O1 171.88(10) . . ?
O1W Co1 O1 88.47(10) . . ?
O2W Co1 O4 86.64(9) . 1_565 ?
O1W Co1 O4 94.12(9) . 1_565 ?
O1 Co1 O4 97.83(9) . 1_565 ?
O2W Co1 N1 95.43(11) . . ?
O1W Co1 N1 164.93(10) . . ?
O1 Co1 N1 77.59(10) . . ?
O4 Co1 N1 93.43(10) 1_565 . ?
O2W Co1 O3 87.22(10) . 3_456 ?
O1W Co1 O3 88.22(10) . 3_456 ?
O1 Co1 O3 88.09(9) . 3_456 ?
O4 Co1 O3 173.68(9) 1_565 3_456 ?
N1 Co1 O3 85.66(10) . 3_456 ?
Co1 O1W H1W1 126.6 . . ?
Co1 O1W H2W1 104.6 . . ?
H1W1 O1W H2W1 106.3 . . ?
C6 O1 Co1 117.00(19) . . ?
C7 O3 Co1 127.4(2) . 3_556 ?
C7 O4 Co1 134.4(2) . 1_545 ?
H1W3 O3W H2W3 107.7 . . ?
Co1 O2W H1W2 160.7 . . ?
Co1 O2W H2W2 91.5 . . ?
H1W2 O2W H2W2 107.7 . . ?
O3 C7 O4 124.6(3) . . ?
O3 C7 C4 116.6(3) . . ?
O4 C7 C4 118.7(3) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 C6 114.6(3) . . ?
C2 C1 C6 123.2(3) . . ?
C5 N1 C1 118.6(3) . . ?
C5 N1 Co1 128.3(2) . . ?
C1 N1 Co1 111.9(2) . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
O2 C6 O1 124.2(3) . . ?
O2 C6 C1 119.5(3) . . ?
O1 C6 C1 116.4(3) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 C7 119.6(3) . . ?
C3 C4 C7 121.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2W 2.041(2) . ?
Co1 O1W 2.046(2) . ?
Co1 O1 2.067(2) . ?
Co1 O4 2.147(2) 1_565 ?
Co1 N1 2.150(3) . ?
Co1 O3 2.170(2) 3_456 ?
O1W H1W1 0.8554 . ?
O1W H2W1 0.8595 . ?
O1 C6 1.266(4) . ?
O3 C7 1.260(4) . ?
O3 Co1 2.170(2) 3_556 ?
O4 C7 1.261(4) . ?
O4 Co1 2.147(2) 1_545 ?
O2 C6 1.243(4) . ?
O3W H1W3 0.8500 . ?
O3W H2W3 0.8501 . ?
O2W H1W2 0.8500 . ?
O2W H2W2 0.8500 . ?
C7 C4 1.507(5) . ?
C2 C1 1.373(5) . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C1 N1 1.353(4) . ?
C1 C6 1.514(4) . ?
N1 C5 1.330(4) . ?
C5 C4 1.384(5) . ?
C5 H5 0.9300 . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
