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_2104980
_publ_section_title
;
 Charge-density distribution in hydrogen methylphosphonates of calcium and
 lithium
;
_journal_coeditor_code           SO5049
_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            'C2 H8 Ca O6 P2'
_chemical_formula_weight         230.10
_chemical_name_common            'calcium bis(hydrogen methylphosphonate)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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 T12:26:36-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 108.48(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.403(13)
_cell_length_b                   5.601(2)
_cell_length_c                   7.274(6)
_cell_measurement_reflns_used    23644
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      75.7117
_cell_measurement_theta_min      4.6748
_cell_volume                     788.4(9)
_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 0.998
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86583
_diffrn_reflns_theta_full        54.82
_diffrn_reflns_theta_max         75.7117
_diffrn_reflns_theta_min         4.6748
_exptl_absorpt_coefficient_mu    1.18
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
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    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.4837
_exptl_crystal_size_mid          0.3478
_exptl_crystal_size_min          0.0558
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.456
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_gt           0.012
_refine_ls_shift/su_max          0
_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         0.013
_reflns_number_gt                7052
_reflns_number_total             8103
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            so5049.cif
_cod_data_source_block           merca1
_cod_depositor_comments
;
 Marking atom 'DUM1' as a dummy atom.

 Antanas Vaitkus,
 2017-02-20
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_cod_database_code               2104980
_cod_database_fobs_code          2104980