Crystal structures of <i>catena</i>-poly[[μ-aqua-diaqua(μ~3~-2-methylpropanoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')calcium] 2-methylpropanoate dihydrate], <i>catena</i>-poly[[μ-aqua-diaqua(μ~3~-2-methylpropanoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')strontium] 2-methylpropanoate dihydrate] and <i>catena</i>-poly[[μ-aqua-diaqua(μ~3~-2-methylpropanoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')(calcium/strontium)] 2-methylpropanoate dihydrate]
Samolová, Erika; Fábry, Jan; Acta Crystallographica Section E 76 (2020) 1684–1688; doi:10.1107/S2056989020012888

data_2243600
_publ_section_title
;
 Crystal structures of
 <i>catena</i>-poly[[\m-aqua-diaqua(\m~3~-2-methylpropanoato-\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')calcium]
 2-methylpropanoate dihydrate],
 <i>catena</i>-poly[[\m-aqua-diaqua(\m~3~-2-methylpropanoato-\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')strontium]
 2-methylpropanoate dihydrate] and
 <i>catena</i>-poly[[\m-aqua-diaqua(\m~3~-2-methylpropanoato-\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')(calcium/strontium)]
 2-methylpropanoate dihydrate]
;
_journal_coeditor_code           WM5584
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1684
_journal_page_last               1688
_journal_paper_doi               10.1107/S2056989020012888
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
;
[Ca (C4 H7 O2) (H2 O1)3], C4 H7 O2, 2H2 O
;
_chemical_formula_moiety
;
C4 H13 Ca O5 +, C4 H7 O2 -, 2(H2 O)
;
_chemical_formula_sum            'C8 H24 Ca O9'
_chemical_formula_weight         304.4
_chemical_name_common
;
calcium isobutyrate pentahydrate
;
_chemical_name_systematic
;<i>catena</i>-Poly[[\m-aqua-diaqua(\m~3~-2-methylpropanoato-\
\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')calcium] 2-methylpropanoate
dihydrate]
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     'charge flipping'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.6662(2)
_cell_length_b                   19.5903(7)
_cell_length_c                   23.4286(8)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.465
_cell_measurement_theta_min      2.254
_cell_volume                     3059.61(18)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection
;
APEX2 (Bruker, 2017)
;
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2015)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25865
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.8890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2017)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3214
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.11
_refine_ls_goodness_of_fit_ref   1.99
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    66
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.0150
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                2955
_reflns_number_total             3511
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm5584sup1.cif
_cod_data_source_block           I
_cod_database_code               2243600
_cod_database_fobs_code 2243600