Synthesis and Structure of (H3NC2H4NH3)2Co7(PO4)6: A Novel Open Framework Cobalt Phosphate
Ray-Kuang Chiang; Inorganic Chemistry 39 (2000) 4985–4988; doi:10.1021/ic991233y

data_4321487
_publ_section_title
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 Synthesis and Structure of (H3NC2H4NH3)2Co7(PO4)6: A Novel Open Framework
 Cobalt Phosphate
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4985
_journal_page_last               4988
_journal_paper_doi               10.1021/ic991233y
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '(H3NC2H4NH3)2 Co7 (PO4)6'
_chemical_formula_sum            'C4 H20 Co7 N4 O24 P6'
_chemical_formula_weight         1106.56
_chemical_name_systematic        'ehtylenediammonium cobalt phosphate'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.696(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0794(1)
_cell_length_b                   15.2154(1)
_cell_length_c                   16.3604(1)
_cell_measurement_reflns_used    4523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1258.17(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7296
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    4.999
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; The absorption correction was based on symmetry-equivalent reflections
  using the SADABS program. Sheldric, G. M. SADABS; Siemens Analytical
  X-ray Instrument Division: Madison, WI, 1995.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.0125
_exptl_crystal_size_min          0.0125
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.155
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0272P)^2^+1.4553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                2315
_reflns_number_total             2763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991233y.cif
_cod_data_source_block           sp22sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4321487