Layered calcium hydrogenphosphite monohydrate at 173K
Mahmoudkhani, Amir H.; Langer, Vratislav; Acta Crystallographica Section E 57 (2001) i19–i21; doi:10.1107/S1600536801002665

data_2200088
_publ_section_title
;
 Layered calcium hydrogenphosphite monohydrate at 173K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i19
_journal_page_last               i21
_journal_paper_doi               10.1107/S1600536801002665
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Ca (H2 P O3)2, H2 O'
_chemical_formula_moiety         'Ca1 2+, 2H2 O3 P1 1-, H2 O1'
_chemical_formula_sum            'Ca H6 O7 P2'
_chemical_formula_weight         220.07
_chemical_name_common            'Calcium hydrogenphosphite monohydrate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXTL
_cell_angle_alpha                67.9060(10)
_cell_angle_beta                 84.8120(10)
_cell_angle_gamma                84.2360(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7777(2)
_cell_length_b                   7.02820(10)
_cell_length_c                   8.0970(2)
_cell_measurement_reflns_used    4179
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      1
_cell_volume                     354.991(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .912
_diffrn_measured_fraction_theta_max .912
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0227
_diffrn_reflns_av_sigmaI/netI    .0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5023
_diffrn_reflns_theta_full        32.82
_diffrn_reflns_theta_max         32.82
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  .655
_exptl_absorpt_correction_T_min  .481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipide
_exptl_crystal_F_000             224
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .55
_exptl_crystal_size_min          .35
_refine_diff_density_max         .471
_refine_diff_density_min         -.587
_refine_ls_extinction_coef       .123(7)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          .0308
_refine_ls_R_factor_gt           .0273
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.2900P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0737
_reflns_number_gt                2254
_reflns_number_total             2416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6004.cif
_cod_data_source_block           CAHPM
_cod_database_code               2200088