Aqua(<small>L</small>-<i>O</i>-serine phosphato)calcium(II)
Suga, T.; Okabe, N.; Acta Crystallographica Section C 52 (1996) 1894–1896; doi:10.1107/S0108270196002648

data_2005212
_publ_section_title
;
 Aqua(<small>L</small>-<i>O</i>-serine phosphato)calcium(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1894
_journal_page_last               1896
_journal_paper_doi               10.1107/S0108270196002648
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ca (C3 H6 N1 O6 P1) (H2 O1)]'
_chemical_formula_moiety         'Ca (C3 H6 N1 O6 P1) (H2 O1)'
_chemical_formula_sum            'C3 H8 Ca N O7 P'
_chemical_formula_weight         241.15
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 104.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.534(2)
_cell_length_b                   12.759(2)
_cell_length_c                   5.740(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      20.05
_cell_volume                     391.9(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELX86 (Sheldrick, 1985) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1035
_diffrn_reflns_theta_max         27.45
_diffrn_standards_decay_%        0.50
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  84.5
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     117
_refine_ls_number_reflns         884
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          884
_reflns_number_total             946
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1190.cif
_cod_data_source_block           aqua
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C3 H8 Ca1 N1 O7 P1'
_cod_database_code               2005212