Diammonium diaquabis(methylenediphosphonato-<i>{κ</i>}^2^<i>O</i>,<i>O</i>')cobaltate(II)
Van der Merwe, K. A.; Visser, Hendrik G.; Venter, J. A.; Acta Crystallographica Section E 65 (2009) m1394–; doi:10.1107/S1600536809042159

data_2223940
_publ_section_title
;Diammonium
 diaquabis(methylenediphosphonato-<i>{\k</i>}^2^<i>O</i>,<i>O</i>')cobaltate(II)
;
_journal_coeditor_code           NG2665
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1394
_journal_paper_doi               10.1107/S1600536809042159
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(N H4)2 [Co (C H4 O6 P2)2(H2 O)2]'
_chemical_formula_moiety         '2N H4, Co (H2 O)2 (C H4 O6 P2)2'
_chemical_formula_sum            'C2 H20 Co N2 O14 P4'
_chemical_formula_weight         479.01
_chemical_name_systematic
;
 Diammonium
diaquabis(methylenediphosphonato-<i>\k</i>^2^<i>O</i>,<i>O</i>')cobaltate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.282(5)
_cell_angle_beta                 62.450(5)
_cell_angle_gamma                71.834(5)
_cell_formula_units_Z            1
_cell_length_a                   7.455(5)
_cell_length_b                   7.560(5)
_cell_length_c                   8.035(5)
_cell_measurement_reflns_used    4649
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.17
_cell_volume                     378.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenberg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8419
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             237
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1875
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.4031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                1735
_reflns_number_total             1875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng2665.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2223940
_cod_database_fobs_code          2223940