Crystal structure of calcium nickel(II) (monohydrogen-monophosphate- dihydrogenmonoborate-monophosphate), CaNi[BP~2~O~7~(OH)~3~]
Menezes, P. W.; Hoffmann, S.; Prots, Yu.; Kniep, R.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 429–430; doi:

data_8102959
_publ_section_title
;
Crystal structure of calcium nickel(II) (monohydrogen-monophosphate-
dihydrogenmonoborate-monophosphate), CaNi[BP~2~O~7~(OH)~3~]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              429
_journal_page_last               430
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'B Ca H3 Ni O10 P2'
_chemical_formula_weight         334.56
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2006-08-28T11:36:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.34(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2515(9)
_cell_length_b                   8.3364(5)
_cell_length_c                   9.1752(13)
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    295.15
_cell_measurement_theta_max      29.4209
_cell_measurement_theta_min      2.4764
_cell_volume                     702.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details
;
        scan:
        Number of images: 400
                   Slice: 0.0000 - 240.0000
             Image width: 0.6000
                Exp time: 5.0000
           Rotation axis: Phi
                   Omega: 0.0000
                     Chi: 0.0000
                     Phi: 0.0000
                     XTD: 42.0800
                  2theta: -15.0000
        scan:
        Number of images: 100
                   Slice: -30.0000 - 30.0000
             Image width: 0.6000
                Exp time: 5.0000
           Rotation axis: Omega
                   Omega: 0.0000
                     Chi: -90.0000
                     Phi: 5.0000
                     XTD: 42.0800
                  2theta: -15.0000
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       '\f, \w'
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4130
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        33.71
_diffrn_reflns_theta_max         33.71
_diffrn_reflns_theta_min         3.3
_diffrn_source_current           52
_diffrn_source_power             2.6
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  0.6155
_exptl_absorpt_correction_T_min  0.3677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.63
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+1.0952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                1111
_reflns_number_total             1176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409898.cff
_cod_data_source_block           pm_993b_voll
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum        'H3 B Ca Ni O10 P2'
_cod_database_code               8102959