Solid State Packing and Photoreactivity of Alkali Metal Salts oftrans,trans-Muconate
Kole, Goutam Kumar; Chanthapally, Anjana; Tan, Geok Kheng; Vittal, Jagadese J.; Crystal Growth & Design 15 (2015) 5555–; doi:10.1021/acs.cgd.5b01213

data_4516500
_publ_section_title
;
 Solid State Packing and Photoreactivity of Alkali Metal Salts
 oftrans,trans-Muconate
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5555
_journal_paper_doi               10.1021/acs.cgd.5b01213
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C6 H4 Li2 O4'
_chemical_formula_weight         153.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 115.232(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7630(10)
_cell_length_b                   5.0161(6)
_cell_length_c                   8.7526(11)
_cell_measurement_reflns_used    844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.90
_cell_volume                     308.31(7)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2037
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.901
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.6468
_exptl_absorpt_correction_T_min  0.5278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2011)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.430
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     55
_refine_ls_number_reflns         708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0439
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.0959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                634
_reflns_number_total             708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01213_si_003.cif
_cod_data_source_block           b596
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516500
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.995
_exptl_absorpt_special_details
;
 ?
;
_shelxl_version_number           2014/6
_shelx_res_checksum              54857
_shelx_hkl_checksum              62204