Poly[diaqua[μ4-2-(carboxylatomethoxy)benzoato][μ2-2-(carboxylatomethoxy)benzoato]dicadmium(II)]
Gaskin, Gabrielle J.; LaDuca, Robert L.; IUCrData 4 (2019) x190953–; doi:10.1107/S2414314619009532

data_1552082
_publ_contact_author             'LaDuca, Robert L.'
_publ_section_title
;
 Poly[diaqua[\m4-2-(carboxylatomethoxy)benzoato][\m2-2-(carboxylatomethoxy)benzoato]dicadmium(II)]
;
_journal_coeditor_code           LH4046
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x190953
_journal_paper_doi               10.1107/S2414314619009532
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Cd2 (C9 H6 O5)2 (H2 O1)2]'
_chemical_formula_moiety         'C18 H16 Cd2 O12'
_chemical_formula_sum            'C18 H16 Cd2 O12'
_chemical_formula_weight         649.11
_chemical_name_systematic
Poly[diaqua[\m~4~-2-(carboxylatomethoxy)benzoato][\m~2~-2-(carboxylatomethoxy)benzoato]dicadmium(II)]
_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   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                104.4070(10)
_cell_angle_beta                 96.9780(10)
_cell_angle_gamma                93.2670(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3966(9)
_cell_length_b                   11.7504(16)
_cell_length_c                   13.3579(19)
_cell_measurement_reflns_used    7284
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      3.18
_cell_volume                     961.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
<i>COSMO</i> (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10335
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.414
_diffrn_reflns_theta_min         1.590
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014/5)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0194P)^2^+1.6836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                3172
_reflns_number_total             3536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4046sup1.cif
_cod_data_source_block           I
_cod_database_code               1552082
_cod_database_fobs_code          1552082
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.787
_shelx_hkl_checksum              2309
_shelx_res_checksum              10979