Polymorphism in nickel phosphonates: synthesis of layered and microporous Ni(O3PCH2C(O)NH2)�H2O
Modi, Rakesh; Hix, Gary B.; Tremayne, Maryjane; MacLean, Elizabeth; New Journal of Chemistry 29 (2005) 427–; doi:10.1039/b411740a

data_7050031
_publ_section_title
;
 Polymorphism in nickel phosphonates: synthesis of layered and
 microporous Ni(O3PCH2C(O)NH2)&#xFFFD;H2O
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              427
_journal_paper_doi               10.1039/b411740a
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C2 H6 N Ni O5 P'
_chemical_formula_weight         213.76
_chemical_name_systematic
;
nickel amidomethylphosphonate monohydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5378(10)
_cell_length_b                   12.5720(14)
_cell_length_c                   5.1830(6)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.297
_cell_measurement_theta_min      2.594
_cell_volume                     621.49(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68770
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4162
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        20
_exptl_absorpt_coefficient_mu    3.340
_exptl_absorpt_correction_T_max  0.8780
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.645
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.281
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.29(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1682
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                1543
_reflns_number_total             1682
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b411740a.txt
_cod_data_source_block           ejm40
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7050031