Bis(5-hydroxy-2-hydroxymethyl-4-pyrone-κ^2^<i>O</i>^4^,<i>O</i>^5^)bis(2-hydroxymethyl-5-oxido-4-pyrone-κ^2^<i>O</i>^4^,<i>O</i>^5^)calcium(II) tetrahydrate
Odoko, Mamiko; Yamamoto, Kyouta; Okabe, Nobuo; Acta Crystallographica Section C 58 (2002) m469–m470; doi:10.1107/S0108270102013537

data_2012945
_publ_section_title
;Bis(5-hydroxy-2-hydroxymethyl-4-pyrone-\k^2^<i>O</i>^4^,<i>O</i>^5^)bis(2-hydroxymethyl-5-oxido-4-pyrone-\k^2^<i>O</i>^4^,<i>O</i>^5^)calcium(II)
 tetrahydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m469
_journal_page_last               m470
_journal_paper_doi               10.1107/S0108270102013537
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ca (C6 H5 O4)2 (C6 H6 O4)2], 4 H2 O'
_chemical_formula_moiety         'C24 H22 Ca O16, 4H2 O'
_chemical_formula_sum            'C24 H30 Ca O20'
_chemical_formula_weight         678.56
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.020(4)
_cell_length_b                   6.223(4)
_cell_length_c                   21.225(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.1
_cell_volume                     2907(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3773
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        4.34
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             1416.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.52
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3332
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0563P)^2^+3.2041P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                1748
_reflns_number_total             3332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012945
_cod_database_fobs_code          2012945