Crystal structure of sodium cobalt (II)tetraaquabis(dihydrogendiphosphate), Na2Co(H2P2O7)2(H2O)4
Sofiane Souissi; Wajda Smirani; Mohamed Rzaigui; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 3–; doi:

data_8103003
_publ_section_title
;
 Crystal structure of sodium cobalt
 (II)tetraaquabis(dihydrogendiphosphate), Na2Co(H2P2O7)2(H2O)4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              3
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'Co H12 Na2 O18 P4'
_chemical_formula_weight         528.88
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.034(2)
_cell_length_b                   11.552(2)
_cell_length_c                   9.061(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      10.0
_cell_measurement_theta_min      8.0
_cell_volume                     773.7(3)
_computing_cell_refinement       'MACH 3 Enraf Nonius'
_computing_data_collection       'MACH 3 Enraf Nonius'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1994)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_orient_matrix_UB_11      -0.12846
_diffrn_orient_matrix_UB_12      0.01609
_diffrn_orient_matrix_UB_13      -0.01673
_diffrn_orient_matrix_UB_21      -0.02368
_diffrn_orient_matrix_UB_22      0.03075
_diffrn_orient_matrix_UB_23      -0.10958
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_diffrn_orient_matrix_UB_32      -0.07930
_diffrn_orient_matrix_UB_33      -0.04583
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2578
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -1.92
_diffrn_standards_interval_count 0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_type   none
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_exptl_crystal_description       plate
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_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0440
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_cod_data_source_file            409971.cff
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_cod_depositor_comments
;
 Changing the values of the '_atom_site_label' and related data items
 (e. g. '_atom_site_aniso_label') to match each other in order to relate
 data from different loops.

 Antanas Vaitkus,
 2017-03-03

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 

2024-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         264.45
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'H6 Co0.50 Na O9 P2 '
_cod_database_code               8103003