Charge-density distribution in hydrogen methylphosphonates of calcium and lithium
Mermer, Adrian; Starynowicz, Przemysław; Acta Crystallographica Section B 67 (2011) 399–408; doi:10.1107/S0108768111030515

data_2104981
_publ_section_title
;
 Charge-density distribution in hydrogen methylphosphonates of calcium and
 lithium
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              399
_journal_page_last               408
_journal_paper_doi               10.1107/S0108768111030515
_journal_volume                  67
_journal_year                    2011
_chemical_formula_sum            'C H4 Li O3 P'
_chemical_formula_weight         101.95
_chemical_name_common            'lithium hydrogen methylphosphonate'
_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
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '15-Jul-07 T14:53:42-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 96.12(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.267(5)
_cell_length_b                   4.604(2)
_cell_length_c                   9.384(3)
_cell_measurement_reflns_used    20862
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      75.7572
_cell_measurement_theta_min      4.9262
_cell_volume                     398.1(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30520
_diffrn_reflns_theta_full        54.82
_diffrn_reflns_theta_max         75.7572
_diffrn_reflns_theta_min         4.9262
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.4594
_exptl_crystal_size_mid          0.3363
_exptl_crystal_size_min          0.0557
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.47
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.015
_refine_ls_shift/su_max          0.03694
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.015
_reflns_number_gt                6325
_reflns_number_total             8219
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            so5049.cif
_cod_data_source_block           mpli
_cod_database_code               2104981
_cod_database_fobs_code          2104981