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_2019706
_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 (C3 H7 N O)2]'
_chemical_formula_moiety         'C30 H34 Cd N2 O6 P2'
_chemical_formula_sum            'C30 H34 Cd N2 O6 P2'
_chemical_formula_weight         692.93
_chemical_name_systematic
<i>catena</i>-Poly[[bis(dimethylformamide-\k<i>O</i>)cadmium(II)]-bis(\m-diphenylphosphinato-\k^2^<i>O</i>:<i>O</i>')]
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 98.912(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.285(3)
_cell_length_b                   5.7077(11)
_cell_length_c                   16.907(3)
_cell_measurement_reflns_used    2486
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.1655
_cell_measurement_theta_min      2.4388
_cell_volume                     1457.2(5)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010) and XPREP (Sheldrick, 2008a)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008a) and CrystalMaker (Palmer,
2010)
;
_computing_publication_material
;
XCIF (Bruker, 2010) and enCIFer (CCDC, 2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008a)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.463
_diffrn_reflns_theta_min         1.219
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008b)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       rod
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.184
_refine_diff_density_min         -0.537
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1693 quotients
[(<i>I</i>^+^)-(<i>I</i>&-&)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0562P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                4600
_reflns_number_total             5731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3082sup1.cif
_cod_data_source_block           CompoundI
_cod_depositor_comments
'Adding full bibliography for 2019706--2019707.cif.'
_cod_original_cell_volume        1457.1(5)
_cod_database_code               2019706
_cod_database_fobs_code          2019706
_shelx_hkl_checksum              14278
_shelx_res_checksum              37903
_shelxl_version_number           2014-3