One- and two-dimensional Cd^II^ coordination polymers incorporating organophosphinate ligands
Rood, Jeffrey A.; Boyer, Steven; Oliver, Allen G.; Acta Crystallographica Section C 70 (2014) 1069–1074; doi:10.1107/S2053229614022256

data_2019707
_publ_section_title
;
 One- and two-dimensional Cd^II^ coordination polymers incorporating
 organophosphinate ligands
;
_journal_coeditor_code           YP3082
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1069
_journal_page_last               1074
_journal_paper_doi               10.1107/S2053229614022256
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C12 H10 O2 P)2 (C10 H8 N2)], C3 H7 N O'
_chemical_formula_moiety         'C34 H28 Cd N2 O4 P2, C3 H7 N O'
_chemical_formula_sum            'C37 H35 Cd N3 O5 P2'
_chemical_formula_weight         776.02
_chemical_name_systematic
;Poly[[(\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')bis(\m-diphenylphosphinato-\k^2^<i>O</i>:<i>O</i>')cadmium(II)] dimethylformamide
monosolvate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.695(2)
_cell_length_b                   12.8861(12)
_cell_length_c                   11.1594(10)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9061
_cell_measurement_theta_min      2.5462
_cell_volume                     3407.4(5)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008a) and CrystalMaker (Palmer,
2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008a)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008a)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         28.944
_diffrn_reflns_theta_min         1.961
_exptl_absorpt_coefficient_mu    0.974
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008b)
;
_exptl_crystal_colour            pink--cyan
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       blade
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
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_refine_diff_density_min         -0.577
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+5.2727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                6231
_reflns_number_total             6924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3082sup1.cif
_cod_data_source_block           CompoundII
_cod_depositor_comments
'Adding full bibliography for 2019706--2019707.cif.'
_cod_original_cell_volume        3407.3(5)
_cod_database_code               2019707
_cod_database_fobs_code          2019707
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              10880
_shelx_res_checksum              77913
_shelxl_version_number           2014-3