Synthesis and characterisation of the first unidimensional cobalt hydrogen phosphate, [H3N(CH2)3NH3][Co(HPO4)2]
Cowley, Andrew R.; Chippindale, Ann M.; Journal of the Chemical Society, Dalton Transactions  (1999) 2147–; doi:10.1039/a901469a

data_7027336
_publ_section_title
;
 Synthesis and characterisation of the first unidimensional cobalt
 hydrogen phosphate, [H3N(CH2)3NH3][Co(HPO4)2]
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2147
_journal_paper_doi               10.1039/a901469a
_journal_year                    1999
_chemical_formula_moiety         ' C3 H14 Co1 P2 O8 N2 '
_chemical_formula_sum            'C3 H14 Co N2 O8 P2'
_chemical_formula_weight         327.03
_chemical_melting_point          ?
_space_group_IT_number           19
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             99-02-26
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4.00
_cell_length_a                   5.210(1)
_cell_length_b                   12.693(1)
_cell_length_c                   15.518(1)
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_cell_measurement_temperature    150
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      1.31
_cell_volume                     1026.2(2)
_computing_cell_refinement
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection       'DIP2000 software Xpress (MAC Science, 1989)'
_computing_data_reduction
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  '  Enraf-nonius DIP2000 '
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -19
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_exptl_absorpt_correction_T_min  0.48
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_exptl_absorpt_process_details   '(Otwinowski and Minor (1996))'
_exptl_crystal_colour            ' dark blue '
_exptl_crystal_density_diffrn    2.12
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' needle '
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_refine_ls_R_factor_obs          0.0324
_refine_ls_shift/su_max          0.007298
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 1.46 -0.150 0.995
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_k_min              0
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_reflns_limit_l_min              0
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_reflns_number_total             2030
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            901469asup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic ' changed to 'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1026.21
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        ' C3 H14 Co1 P2 O8 N2 '
_cod_database_code               7027336