A two-dimensional calcium (II) coordination polymer constructed from 2,2'-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure and properties.
Liu, Huang Huang; Liang, Chu Heng; Liu, Yan; Zhang, Hong Tao; Acta crystallographica. Section C, Structural chemistry 77 (2021) 675–682; doi:10.1107/S205322962101041X

data_2312027
_publ_section_title
;
 A two-dimensional calcium (II) coordination polymer constructed from
 2,2'-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure and
 properties.
;
_journal_coeditor_code           DG3022
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              675
_journal_page_last               682
_journal_paper_doi               10.1107/S205322962101041X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Ca (C12 H10 N2 O6) (H2 O)2], H2 O'
_chemical_formula_moiety         'C12 H14 Ca N2 O8, H2 O'
_chemical_formula_sum            'C12 H16 Ca N2 O9'
_chemical_formula_weight         372.35
_chemical_name_systematic
;
Poly[[diaqua-[\m~4~-2,2'-[terephthaloylbis(azanediyl)]diacetato]calcium(II)]
monohydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                74.277(6)
_cell_angle_beta                 79.224(6)
_cell_angle_gamma                84.609(7)
_cell_formula_units_Z            2
_cell_length_a                   6.661(3)
_cell_length_b                   9.833(5)
_cell_length_c                   12.612(6)
_cell_measurement_reflns_used    2311
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.37
_cell_volume                     780.3(6)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6752
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         1.702
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.9560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.2954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                2466
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3022sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        780.3(7)
_cod_database_code               2312027
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              95416
_shelx_res_checksum              44974
_cod_database_fobs_code 2312027