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_7229823
_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 H4 O4, Ca, 17/5(O)'
_chemical_formula_sum            'C8 H4 Ca O7.4'
_chemical_formula_weight         258.59
_chemical_melting_point          Ca-Isophthalate
_chemical_name_common            Ca-Isophthalate
_chemical_name_mineral           Ca-Isophthalate
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.848(3)
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   15.5899(7)
_cell_length_b                   21.4477(12)
_cell_length_c                   17.1872(8)
_cell_measurement_temperature    293
_cell_volume                     5334.1(5)
_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    5.287
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       powder
_exptl_crystal_F_000             2624
_pd_char_colour                  white
_pd_char_particle_morphology     platelike
_pd_meas_2theta_range_max        65
_pd_meas_2theta_range_min        5.5
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_prof_wR_factor       2.13
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   1.25
_refine_ls_R_I_factor            0.566
_cod_data_source_file            c7ce01906h2.cif
_cod_data_source_block           CaImRefined
_cod_depositor_comments
;

2018-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 7229820--7229823.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_moiety     'C40 H20 Ca5 O29, 8(O)'
_cod_original_formula_sum        'C40 H20 Ca5 O37'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1292.96
_cod_database_code               7229823