Hydrated and dehydrated Ca-coordination polymers based on benzene-dicarboxylates: mechanochemical synthesis, structure refinement, and spectroscopic characterization
Al-Terkawi, Abdal-Azim; Scholz, Gudrun; Prinz, Carsten; Zimathies, Annett; Emmerling, Franziska; Kemnitz, Erhard; CrystEngComm 20 (2018) 946–; doi:10.1039/C7CE01906H

data_7229820
_publ_section_title
;
 Hydrated and dehydrated Ca-coordination polymers based on
 benzene-dicarboxylates: mechanochemical synthesis, structure refinement,
 and spectroscopic characterization
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              946
_journal_paper_doi               10.1039/C7CE01906H
_journal_volume                  20
_journal_year                    2018
_chemical_compound_source        'Mechanochemical synthesis'
_chemical_formula_moiety         ' 	C8 H6 Ca O5   '
_chemical_formula_sum            'C8 H6 Ca O5'
_chemical_formula_weight         222.21
_chemical_name_common            'Ca-Phthalate monohydrate'
_chemical_name_mineral           'Ca-Phthalate monohydrate'
_chemical_name_systematic        'Ca-Phthalate monohydrate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2017-10-28 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8862(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2207(3)
_cell_length_b                   6.68473(16)
_cell_length_c                   11.9906(3)
_cell_measurement_temperature    293
_cell_volume                     888.59(4)
_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    'Diamond (Crystal Impact GbR,2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'D8 Discover Bruker'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_exptl_absorpt_coefficient_mu    6.032
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       powder
_exptl_crystal_F_000             456
_pd_char_colour                  white
_pd_char_particle_morphology     platelike
_pd_meas_2theta_range_max        65
_pd_meas_2theta_range_min        5.4
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_prof_wR_factor       2.28
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   2.19
_refine_ls_R_I_factor            1.144
_cod_data_source_file            c7ce01906h2.cif
_cod_data_source_block           CaIoP21c
_cod_depositor_comments
'Adding full bibliography for 7229820--7229823.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' 	C8 H6 Ca O5   '
_cod_database_code               7229820