Furfurylammonium chloridozincophosphate
Kaabi, Kamel; El Glaoui, Meher; Jeanneau, Erwann; Lefebvre, Frederic; Ben Nasr, Cherif; Acta Crystallographica Section E 66 (2010) m1046–; doi:10.1107/S1600536810029995

data_2226809
_publ_section_title
;
 Furfurylammonium chloridozincophosphate
;
_journal_coeditor_code           BX2290
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1046
_journal_paper_doi               10.1107/S1600536810029995
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn Cl (H P O4)] (C5 H8 N O)'
_chemical_formula_moiety         'Cl H O4 P Zn +, C5 H8 N O -'
_chemical_formula_sum            'C5 H9 Cl N O5 P Zn'
_chemical_formula_weight         294.94
_chemical_name_systematic
;
Furfurylammonium chloridozincophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.233(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7588(4)
_cell_length_b                   9.6339(2)
_cell_length_c                   8.6281(2)
_cell_measurement_reflns_used    6031
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.1033
_cell_measurement_theta_min      2.4525
_cell_volume                     1018.26(5)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7978
_diffrn_reflns_theta_full        26.273
_diffrn_reflns_theta_max         29.192
_diffrn_reflns_theta_min         3.243
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 400
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.826
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.0008940
_refine_ls_shift/su_mean         4.6842198
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 0.105E+04 0.146E+04 711. 140. -26.6
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0420
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                1997
_reflns_number_total             2409
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            bx2290.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226809
_cod_database_fobs_code          2226809