Poly[(μ5-cis-cyclohex-4-ene-1,2-dicarboxylato)(μ3-cis-cyclohex-4-ene-1,2-dicarboxylato)dicadmium(II)]
LaDuca, Andrew R.; LaDuca, Robert L.; IUCrData 3 (2018) x180924–; doi:10.1107/S2414314618009240

data_1549667
_publ_contact_author
;
LaDuca, Robert L.
;
_publ_section_title
;
 Poly[(\m5-cis-cyclohex-4-ene-1,2-dicarboxylato)(\m3-cis-cyclohex-4-ene-1,2-dicarboxylato)dicadmium(II)]
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_journal_coeditor_code           LH4036
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x180924
_journal_paper_doi               10.1107/S2414314618009240
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '[Cd2 (C8 H8 Cd1 O4)2]'
_chemical_formula_moiety         'C16 H16 Cd2 O8'
_chemical_formula_sum            'C16 H16 Cd2 O8'
_chemical_formula_weight         561.09
_chemical_name_systematic
Poly[(\m~5~-<i>cis</i>-cyclohex-4-ene-1,2-dicarboxylato)(\m~3~-<i>cis</i>-cyclohex-4-ene-1,2-dicarboxylato)dicadmium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8377(11)
_cell_length_b                   7.0700(8)
_cell_length_c                   24.268(3)
_cell_measurement_reflns_used    5975
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.40
_cell_volume                     1661.6(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2015)
;
_computing_data_collection
;
COSMO (Bruker, 2015)
;
_computing_data_reduction
;
SAINT  (Bruker, 2015)
;
_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, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0470
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12875
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.323
_diffrn_reflns_theta_min         1.705
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.148
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+3.7886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                2500
_reflns_number_total             3038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4036sup1.cif
_cod_data_source_block           I
_cod_database_code               1549667
_cod_database_fobs_code          1549667
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.699