Template or ligand? Different structural behaviours of aromatic amines in combination with zincophosphite networks
Holmes, William; Cordes, David B.; Slawin, Alexandra M. Z.; Harrison, William T. A.; Acta Crystallographica Section E 74 (2018) 1411–1416; doi:10.1107/S2056989018012343

data_2242630
_publ_section_title
;
 Template or ligand? Different structural behaviours of aromatic amines in
 combination with zincophosphite networks
;
_journal_coeditor_code           CQ2027
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1411
_journal_page_last               1416
_journal_paper_doi               10.1107/S2056989018012343
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Zn (H P O3) (C6 H8 N2)]'
_chemical_formula_moiety         'C6 H9 N2 O3 P Zn'
_chemical_formula_sum            'C6 H9 N2 O3 P Zn'
_chemical_formula_weight         253.49
_chemical_name_systematic
;
Poly[(benzene-1,2-diamine)(\m~5~-phosphonato)zinc]
;
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0419(2)
_cell_length_b                   13.5008(4)
_cell_length_c                   8.1307(2)
_cell_measurement_reflns_used    8070
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.8090
_cell_measurement_theta_min      2.9280
_cell_volume                     882.77(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku, 2017)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku, 2017)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku, 2017)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ' Rigaku XtaLAB P200 HPC'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11004
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.155
_diffrn_reflns_theta_min         2.948
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.273
_refine_ls_abs_structure_details
;
Flack (1983) parameter
;
_refine_ls_abs_structure_Flack   0.016(14)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2038
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0292P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                1952
_reflns_number_total             2038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cq2027sup1.cif
_cod_data_source_block           II
_cod_database_code               2242630
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.944
_shelx_hkl_checksum              94755
_shelx_res_checksum              38816
_cod_database_fobs_code 2242630