Poly[diaquabis(μ-hydrogen benzene-1,2,4-tricarboxylato)copper(II)disodium]: a novel 4,5,6-connected trinodal net
Yang, Annabeth P.; LaDuca, Robert L.; IUCrData 3 (2018) x180676–; doi:10.1107/S2414314618006764

data_1549412
_publ_contact_author             'LaDuca, Robert L.'
_publ_section_title
;
 Poly[diaquabis(\m-hydrogen
 benzene-1,2,4-tricarboxylato)copper(II)disodium]: a novel 4,5,6-connected
 trinodal net
;
_journal_coeditor_code           LH4034
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x180676
_journal_paper_doi               10.1107/S2414314618006764
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '[Cu Na2 (C9 H4 O6)2 (H2 O)4]'
_chemical_formula_moiety         'C18 H16 Cu Na2 O16'
_chemical_formula_sum            'C18 H16 Cu Na2 O16'
_chemical_formula_weight         597.83
_chemical_name_systematic
;
Poly[diaquabis(\m-hydrogen benzene-1,2,4-tricarboxylato)copper(II)disodium]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
 Olex2 1.2 (compiled
 2017.03.02 svn.r3394 for
 OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                105.071(2)
_cell_angle_beta                 93.073(2)
_cell_angle_gamma                109.955(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9048(9)
_cell_length_b                   7.0555(9)
_cell_length_c                   11.8449(15)
_cell_measurement_reflns_used    2453
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      3.18
_cell_volume                     517.26(12)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
COSMO (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>Crystal Maker</i> (Palmer, 2018)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) within OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4640
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             301
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0511P)^2^+0.2450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                1606
_reflns_number_total             1906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lh4034sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        517.26(11)
_cod_database_code               1549412
_cod_database_fobs_code 1549412