A New Organically Templated Zinc Phosphite Synthesized in Phosphorous Acid Flux and Its Hydrothermal Analogue
Lin, Zhi-En; Fan, Wei; Gao, Feifei; Chino, Naotaka; Yokoi, Toshiyuki; Okubo, Tatsuya; Crystal Growth & Design 6 (2006) 2435–; doi:10.1021/cg060466e

data_4508902
_publ_section_title
;
 A New Organically Templated Zinc Phosphite Synthesized in Phosphorous
 Acid Flux and Its Hydrothermal Analogue
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2435
_journal_paper_doi               10.1021/cg060466e
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C6.5 H9 N O3.5 P Zn'
_chemical_formula_weight         253.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.329(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.392(4)
_cell_length_b                   5.199(2)
_cell_length_c                   15.863(6)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.96
_cell_volume                     901.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5249
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6367
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.0139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                1674
_reflns_number_total             2072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060466esup2.cif
_cod_data_source_block           2
_cod_original_cell_volume        901.5(6)
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C6.50 H9 N O3.50 P Zn'
_cod_database_code               4508902