Calcium(II) <i>meso</i>-2,3-diphenylsuccinate heptahydrate
Morin, Gregory, T.; Shang, Maoyu; Smith, Bradley D.; Calcium(II) meso-2,3-diphenylsuccinate heptahydrate; Acta Crystallographica Section C 56 (2000) 544–545; doi:10.1107/S0108270100001578

data_2010892
_publ_section_title
;
 Calcium(II) <i>meso</i>-2,3-diphenylsuccinate heptahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              544
_journal_page_last               545
_journal_paper_doi               10.1107/S0108270100001578
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ca (C16 H12 O4) (H2 O)6] , H2 O'
_chemical_formula_moiety         'C16 H24 Ca O10 , H2 O'
_chemical_formula_sum            'C16 H26 Ca O11'
_chemical_formula_weight         434.45
_chemical_name_common
'Calcium(II) meso-2,3-diphenylsuccinate heptahydrate'
_chemical_name_systematic
'Calcium(II) meso-2,3-diphenylsuccinate heptahydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.697(7)
_cell_angle_beta                 88.440(9)
_cell_angle_gamma                81.320(8)
_cell_formula_units_Z            2
_cell_length_a                   6.2394(8)
_cell_length_b                   11.6342(8)
_cell_length_c                   14.1648(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1016.07(17)
_computing_cell_refinement       CAD-4-ARGUS
_computing_data_collection       'CAD-4-ARGUS (Enraf-Nonius, 1994)'
_computing_data_reduction        'CHI90S (Boyle, 1997)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .010
_diffrn_reflns_av_sigmaI/netI    .020
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3939
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .364
_exptl_absorpt_correction_T_max  .947
_exptl_absorpt_correction_T_min  .922
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             460
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .15
_refine_diff_density_max         .317
_refine_diff_density_min         -.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_obs          .032
_refine_ls_shift/esd_max         -.001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.5761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .083
_refine_ls_wR_factor_obs         .079
_reflns_number_observed          3307
_reflns_number_total             3580
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            da1102.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.5761P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.5761P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1016.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2010892