Dicalcium 1,4,5,8-naphthalenetetracarboxylate pentahydrate
Fitzgerald, L.J.; Gerkin, R.E.; Acta Crystallographica Section C 50 (1994) 185–188; doi:10.1107/S0108270193006092

data_2009498
_publ_section_title
;
 Dicalcium 1,4,5,8-naphthalenetetracarboxylate pentahydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              185
_journal_page_last               188
_journal_paper_doi               10.1107/S0108270193006092
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '2Ca,C14 H4 O8,5H2 O1'
_chemical_formula_sum            'C14 H14 Ca2 O13'
_chemical_formula_weight         470.44
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source
; Cromer & Waber (1974) for non-H atoms and
Stewart, Davidson & Simpson (1965) for H atoms
;
_cell_angle_alpha                90.
_cell_angle_beta                 97.67(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.737(2)
_cell_length_b                   18.634(2)
_cell_length_c                   5.911(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     844.6(4)
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2716
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_density_meas      1.87
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   1.502
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1083
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = (2FLp)^2^/[\s^2^~cs~(I) + (0.03I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1083
_reflns_number_total             1275
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1060.cif
_cod_data_source_block           st1060_structure_1_of_1
_cod_depositor_comments
;

    Adding symmetry operators 'x+1/2,y+1/2,z' and '-x+0.5,y+0.5,-z' to
    the '_symmetry_equiv_pos_as_xyz' loop, because the fixed set of
    symmetry operators are full set of 'C 1 2/m 1' spacegroup symmetry
    operators, which is given by publication authors.

    Andrius Merkys
    2014-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = (2FLp)^2^/[\s^2^~cs~(I) +
(0.03I)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = (2FLp)^2^/[\s^2^~cs~(I) + (0.03I)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        844.6(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2009498