Crystal structure of a heterometallic coordination polymer: poly[diaquabis(μ~7~-benzene-1,3,5-tricarboxylato)dicalcium(II)copper(II)]
Zhang, Feng; Zhang, Bing-Guang; Acta Crystallographica Section E 73 (2017) 835–837; doi:10.1107/S205698901700665X

data_2242235
_publ_section_title
;
 Crystal structure of a heterometallic coordination polymer:
 poly[diaquabis(\m~7~-benzene-1,3,5-tricarboxylato)dicalcium(II)copper(II)]
;
_journal_coeditor_code           XU5901
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              835
_journal_page_last               837
_journal_paper_doi               10.1107/S205698901700665X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ca2 Cu (C9 H3 O6)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H10 Ca2 Cu O14'
_chemical_formula_sum            'C18 H10 Ca2 Cu O14'
_chemical_formula_weight         593.96
_chemical_name_systematic
;
Poly[diaquabis(\m~7~-benzene-1,3,5-tricarboxylato)dicalcium(II)copper(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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-97
_cell_angle_alpha                103.065(4)
_cell_angle_beta                 110.140(4)
_cell_angle_gamma                92.776(5)
_cell_formula_units_Z            1
_cell_length_a                   6.664(3)
_cell_length_b                   8.754(4)
_cell_length_c                   8.925(4)
_cell_measurement_reflns_used    1990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.40
_cell_volume                     471.6(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2442
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.7658
_exptl_absorpt_correction_T_min  0.7212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1635
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.6456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                1588
_reflns_number_total             1635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5901sup1.cif
_cod_data_source_block           I
_cod_database_code               2242235
_cod_database_fobs_code 2242235