<i>catena</i>-Poly[[bis{2-[3-(carboxymethyl)adamantan-1-yl]acetato-κ^2^<i>O</i>,<i>O</i>'}cadmium(II)]-μ-<i>N</i>,<i>N</i>'-bis(pyridine-4-carboxamido)piperazine-κ^2^<i>N</i>:<i>N</i>']
Travis, Jamelah Z.; LaDuca, Robert L.; IUCrData 1 (2016) x161764–; doi:10.1107/S2414314616017648

data_1544544
_publ_contact_author             'LaDuca, Robert L.'
_publ_section_title
;
 <i>catena</i>-Poly[[bis{2-[3-(carboxymethyl)adamantan-1-yl]acetato-\k^2^<i>O</i>,<i>O</i>'}cadmium(II)]-\m-<i>N</i>,<i>N</i>'-bis(pyridine-4-carboxamido)piperazine-\k^2^<i>N</i>:<i>N</i>']
;
_journal_coeditor_code           LH4013
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161764
_journal_paper_doi               10.1107/S2414314616017648
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C14 H19 O4)2 (C16 H16 N4 O2)]'
_chemical_formula_moiety         'C44 H54 Cd N4 O10'
_chemical_formula_sum            'C44 H54 Cd N4 O10'
_chemical_formula_weight         911.31
_chemical_name_systematic
<i>catena</i>-Poly[[bis{2-[3-(carboxymethyl)adamantan-1-yl]acetato-\k^2^<i>O</i>,<i>O</i>'}cadmium(II)]-\m-<i>N</i>,<i>N</i>'-bis(pyridine-4-carboxamido)piperazine-\k^2^<i>N</i>:<i>N</i>']
_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     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                88.968(2)
_cell_angle_beta                 87.985(2)
_cell_angle_gamma                79.217(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3660(11)
_cell_length_b                   15.282(3)
_cell_length_c                   21.575(4)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.80
_cell_measurement_theta_min      2.31
_cell_volume                     2060.5(7)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
<i>COSMO</i> (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>CrystalMaker</i> (Palmer, 2013)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0538
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34440
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.435
_diffrn_reflns_theta_min         1.357
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS, Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.9489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                6439
_reflns_number_total             7598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4013sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2060.4(6)
_cod_database_code               1544544
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.971
_cod_database_fobs_code 1544544