Diverse structures and dimensionalities in hybrid frameworks of strontium and lanthanum with isomeric dihydroxybenzoates.
Dan, Meenakshi; Cheetham, A. K.; Rao, C. N. R.; Inorganic chemistry 45 (2006) 8227–8238; doi:10.1021/ic060917k

data_4350450
_publ_section_title
;
 Diverse structures and dimensionalities in hybrid frameworks of strontium
 and lanthanum with isomeric dihydroxybenzoates.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8227
_journal_page_last               8238
_journal_paper_doi               10.1021/ic060917k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C14 H14 O10.5 Sr'
_chemical_formula_weight         437.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                91.8710(10)
_cell_angle_beta                 95.303(2)
_cell_angle_gamma                90.687(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5989(4)
_cell_length_b                   9.3805(5)
_cell_length_c                   11.3938(6)
_cell_measurement_temperature    293(2)
_cell_volume                     808.17(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3387
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.393
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.678932
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.983
_refine_ls_goodness_of_fit_obs   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_restrained_S_obs      1.034
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_obs          0.0283
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0692
_refine_ls_wR_factor_obs         0.0673
_reflns_number_observed          2023
_reflns_number_total             2318
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic060917ksi20060526_012106.cif
_cod_data_source_block           compound_V
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C14 H14 O10.50 Sr'
_cod_database_code               4350450